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/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test2-7d465fd0/inputs/seq.fa: 2 curr_seq: _AAAAUACUG_ curr_seq: _UUUUAUGAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAAUACUG chainId: B, chainSeq: UUUUAUGAC 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 9 nucleotides chain B contains 9 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((_ chain: 2: _)))))))))_ nucl1: 8, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 10 nucl1: 7, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 1, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 18.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 18.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 160.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 160.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 15.253381 (E_RNA) where: Base-Base interactions energy: 0.475 where: short stacking energy: 0.475 Base-Backbone interact. energy: -0.000 local terms energy: -67.747928 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 145.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 82.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -133.744303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.744303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.048247 (E_RNA) where: Base-Base interactions energy: -86.863 where: short stacking energy: -38.959 Base-Backbone interact. energy: -0.338 local terms energy: -53.891213 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -140.424314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.424314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.590149 (E_RNA) where: Base-Base interactions energy: -101.159 where: short stacking energy: -41.802 Base-Backbone interact. energy: -0.650 local terms energy: -48.576835 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -6.160 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -100.053309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.053309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.611310 (E_RNA) where: Base-Base interactions energy: -64.592 where: short stacking energy: -23.034 Base-Backbone interact. energy: -0.308 local terms energy: -45.167305 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -102.911233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.911233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.831255 (E_RNA) where: Base-Base interactions energy: -66.485 where: short stacking energy: -21.979 Base-Backbone interact. energy: -0.137 local terms energy: -49.489066 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -111.704223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.704223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.029723 (E_RNA) where: Base-Base interactions energy: -69.584 where: short stacking energy: -33.796 Base-Backbone interact. energy: 0.252 local terms energy: -47.697175 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -6.607 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -101.411084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.411084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.897667 (E_RNA) where: Base-Base interactions energy: -62.031 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.059 local terms energy: -50.806987 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -106.017650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.017650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.473250 (E_RNA) where: Base-Base interactions energy: -73.057 where: short stacking energy: -20.314 Base-Backbone interact. energy: 0.475 local terms energy: -43.890841 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.471082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.471082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.578038 (E_RNA) where: Base-Base interactions energy: -60.833 where: short stacking energy: -28.949 Base-Backbone interact. energy: -0.874 local terms energy: -53.870680 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 20.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -90.345074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.345074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.795491 (E_RNA) where: Base-Base interactions energy: -54.766 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.128 local terms energy: -49.950995 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 12.450 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -91.279934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.279934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.699889 (E_RNA) where: Base-Base interactions energy: -60.239 where: short stacking energy: -25.059 Base-Backbone interact. energy: -0.515 local terms energy: -42.750428 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -150.597732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.597732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.337839 (E_RNA) where: Base-Base interactions energy: -88.251 where: short stacking energy: -40.052 Base-Backbone interact. energy: -0.605 local terms energy: -64.481399 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -187.765581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.765581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.837415 (E_RNA) where: Base-Base interactions energy: -118.939 where: short stacking energy: -60.122 Base-Backbone interact. energy: -0.000 local terms energy: -70.932096 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 2.072 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -113.442702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.442702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.419461 (E_RNA) where: Base-Base interactions energy: -75.046 where: short stacking energy: -31.324 Base-Backbone interact. energy: -0.157 local terms energy: -43.733570 where: bonds (distance) C4'-P energy: -7.259 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -9.324 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -120.730498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.730498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.551180 (E_RNA) where: Base-Base interactions energy: -95.811 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.672 local terms energy: -39.288081 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -2.101 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 14.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -117.008296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.008296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.881052 (E_RNA) where: Base-Base interactions energy: -75.416 where: short stacking energy: -30.024 Base-Backbone interact. energy: -0.197 local terms energy: -46.267239 where: bonds (distance) C4'-P energy: -9.230 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -5.962 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -110.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.241434 (E_RNA) where: Base-Base interactions energy: -70.782 where: short stacking energy: -18.772 Base-Backbone interact. energy: -0.201 local terms energy: -53.755972 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 13.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -99.877207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.877207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.440397 (E_RNA) where: Base-Base interactions energy: -75.269 where: short stacking energy: -19.792 Base-Backbone interact. energy: -0.056 local terms energy: -35.236627 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -2.629 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -130.661089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.661089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.718254 (E_RNA) where: Base-Base interactions energy: -82.755 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.003 local terms energy: -53.373809 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -99.098307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.098307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.244587 (E_RNA) where: Base-Base interactions energy: -69.600 where: short stacking energy: -24.707 Base-Backbone interact. energy: 1.122 local terms energy: -43.901792 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 13.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -101.880097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.880097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.340521 (E_RNA) where: Base-Base interactions energy: -63.906 where: short stacking energy: -25.972 Base-Backbone interact. energy: -0.132 local terms energy: -49.302948 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 11.460 (S_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: 4 Temperature: 0.900000 Total energy: -186.110938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.110938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.830999 (E_RNA) where: Base-Base interactions energy: -118.962 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.000 local terms energy: -69.371844 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -144.620039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.620039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.296899 (E_RNA) where: Base-Base interactions energy: -96.036 where: short stacking energy: -38.730 Base-Backbone interact. energy: -0.357 local terms energy: -55.113316 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 6.677 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -139.612087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.612087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.058200 (E_RNA) where: Base-Base interactions energy: -108.730 where: short stacking energy: -38.241 Base-Backbone interact. energy: -0.404 local terms energy: -41.966783 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -6.100 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -108.645852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.645852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.564907 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.188 local terms energy: -47.661494 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -5.320 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -5.989 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -139.212791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.212791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.878433 (E_RNA) where: Base-Base interactions energy: -92.606 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.280 local terms energy: -52.993053 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -9.499 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -145.011874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.011874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.278632 (E_RNA) where: Base-Base interactions energy: -103.546 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.294 local terms energy: -46.438497 where: bonds (distance) C4'-P energy: -6.385 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 5.267 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -134.918938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.918938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.683300 (E_RNA) where: Base-Base interactions energy: -79.555 where: short stacking energy: -37.299 Base-Backbone interact. energy: -0.026 local terms energy: -59.289018 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -110.710023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.710023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.950267 (E_RNA) where: Base-Base interactions energy: -70.855 where: short stacking energy: -32.136 Base-Backbone interact. energy: -1.608 local terms energy: -50.487294 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -8.927 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 12.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -133.706732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.706732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.775052 (E_RNA) where: Base-Base interactions energy: -81.013 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.123 local terms energy: -57.815706 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -75.880253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.880253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.592871 (E_RNA) where: Base-Base interactions energy: -51.729 where: short stacking energy: -19.081 Base-Backbone interact. energy: -0.723 local terms energy: -40.140691 where: bonds (distance) C4'-P energy: 0.128 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 16.713 (S_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: 5 Temperature: 0.900000 Total energy: -186.825605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.825605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.446554 (E_RNA) where: Base-Base interactions energy: -117.001 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.000 local terms energy: -71.444712 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 1.621 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -154.954594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.954594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.519524 (E_RNA) where: Base-Base interactions energy: -111.272 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.927 local terms energy: -53.319856 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -9.353 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 10.565 (S_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: 5 Temperature: 1.000000 Total energy: -166.018996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.018996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.762768 (E_RNA) where: Base-Base interactions energy: -110.872 where: short stacking energy: -54.211 Base-Backbone interact. energy: -0.077 local terms energy: -60.813614 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -15.077 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -126.510460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.075998 (E_RNA) where: Base-Base interactions energy: -89.041 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.295 local terms energy: -47.740323 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -10.335 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 10.566 (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: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -150.982275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.982275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.372685 (E_RNA) where: Base-Base interactions energy: -99.065 where: short stacking energy: -39.524 Base-Backbone interact. energy: -0.142 local terms energy: -57.165149 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -140.920500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.920500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.331316 (E_RNA) where: Base-Base interactions energy: -93.712 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.552 local terms energy: -57.066976 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -10.614 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 10.411 (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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -136.279583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.279583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.136172 (E_RNA) where: Base-Base interactions energy: -88.196 where: short stacking energy: -29.721 Base-Backbone interact. energy: 0.253 local terms energy: -52.193675 where: bonds (distance) C4'-P energy: -5.822 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 3.857 (S_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: 1.250000 Total energy: -153.767297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.767297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.621270 (E_RNA) where: Base-Base interactions energy: -100.531 where: short stacking energy: -50.410 Base-Backbone interact. energy: -0.468 local terms energy: -55.856531 where: bonds (distance) C4'-P energy: -8.784 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 1.854 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.039403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.039403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.064133 (E_RNA) where: Base-Base interactions energy: -63.554 where: short stacking energy: -38.778 Base-Backbone interact. energy: -0.018 local terms energy: -55.492524 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -93.504761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.504761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.490409 (E_RNA) where: Base-Base interactions energy: -64.081 where: short stacking energy: -33.908 Base-Backbone interact. energy: -0.166 local terms energy: -44.243041 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -9.542 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 14.986 (S_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: 6 Temperature: 0.900000 Total energy: -185.176558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.603847 (E_RNA) where: Base-Base interactions energy: -116.026 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.000 local terms energy: -71.577405 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 2.427 (S_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: 6 Temperature: 0.950000 Total energy: -159.261239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.261239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.656259 (E_RNA) where: Base-Base interactions energy: -116.346 where: short stacking energy: -37.579 Base-Backbone interact. energy: -1.226 local terms energy: -56.083651 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -12.204 Dist. restrs. and SS energy: 14.395 (S_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: 6 Temperature: 1.000000 Total energy: -171.983397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.983397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.650806 (E_RNA) where: Base-Base interactions energy: -108.096 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.029 local terms energy: -66.525288 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 2.667 (S_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: 6 Temperature: 1.050000 Total energy: -116.953814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.953814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.731668 (E_RNA) where: Base-Base interactions energy: -76.205 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.210 local terms energy: -51.316116 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 10.778 (S_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: 6 Temperature: 1.100000 Total energy: -161.659918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.659918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.155223 (E_RNA) where: Base-Base interactions energy: -104.369 where: short stacking energy: -44.955 Base-Backbone interact. energy: -0.009 local terms energy: -59.777220 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -9.655 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 2.495 (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: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -139.327236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.327236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.991034 (E_RNA) where: Base-Base interactions energy: -90.771 where: short stacking energy: -45.510 Base-Backbone interact. energy: 0.937 local terms energy: -59.156692 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 9.664 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -151.345953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.345953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857327 (E_RNA) where: Base-Base interactions energy: -105.749 where: short stacking energy: -48.119 Base-Backbone interact. energy: -0.415 local terms energy: -51.921481 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -138.062892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.062892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.093940 (E_RNA) where: Base-Base interactions energy: -87.766 where: short stacking energy: -38.415 Base-Backbone interact. energy: -0.336 local terms energy: -60.086000 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 10.031 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -97.733937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.733937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.491537 (E_RNA) where: Base-Base interactions energy: -82.128 where: short stacking energy: -19.510 Base-Backbone interact. energy: -0.810 local terms energy: -29.553601 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -4.714 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -2.345 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 14.758 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -120.493517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.020936 (E_RNA) where: Base-Base interactions energy: -78.182 where: short stacking energy: -36.555 Base-Backbone interact. energy: -0.173 local terms energy: -50.666258 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -11.735 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -183.620473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.620473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.961327 (E_RNA) where: Base-Base interactions energy: -117.940 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.104 local terms energy: -71.917239 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 6.341 (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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -180.264602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.264602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.798133 (E_RNA) where: Base-Base interactions energy: -107.431 where: short stacking energy: -55.317 Base-Backbone interact. energy: -0.003 local terms energy: -74.605795 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -140.744556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.744556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.650656 (E_RNA) where: Base-Base interactions energy: -100.065 where: short stacking energy: -32.077 Base-Backbone interact. energy: 1.540 local terms energy: -52.125468 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -164.429495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.429495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.913007 (E_RNA) where: Base-Base interactions energy: -101.406 where: short stacking energy: -47.954 Base-Backbone interact. energy: -0.428 local terms energy: -66.079440 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -108.745673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.745673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.790485 (E_RNA) where: Base-Base interactions energy: -79.583 where: short stacking energy: -25.248 Base-Backbone interact. energy: 0.884 local terms energy: -41.090841 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -3.256 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -138.646398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.686640 (E_RNA) where: Base-Base interactions energy: -89.229 where: short stacking energy: -44.823 Base-Backbone interact. energy: -0.002 local terms energy: -55.456091 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -134.160715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.160715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613714 (E_RNA) where: Base-Base interactions energy: -91.316 where: short stacking energy: -40.350 Base-Backbone interact. energy: 0.382 local terms energy: -49.679655 where: bonds (distance) C4'-P energy: -8.891 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 6.453 (S_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: 7 Temperature: 1.250000 Total energy: -138.155255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.155255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.557291 (E_RNA) where: Base-Base interactions energy: -87.492 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.390 local terms energy: -55.732888 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -78.184987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.184987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.213399 (E_RNA) where: Base-Base interactions energy: -46.350 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.489 local terms energy: -47.698245 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 16.028 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -114.785893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.785893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.322646 (E_RNA) where: Base-Base interactions energy: -69.298 where: short stacking energy: -31.214 Base-Backbone interact. energy: -0.088 local terms energy: -55.795694 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -184.709867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.709867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.525213 (E_RNA) where: Base-Base interactions energy: -115.845 where: short stacking energy: -57.992 Base-Backbone interact. energy: -0.619 local terms energy: -70.280483 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -175.933365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.933365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.227151 (E_RNA) where: Base-Base interactions energy: -111.236 where: short stacking energy: -52.072 Base-Backbone interact. energy: -0.001 local terms energy: -70.990124 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -18.554 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -169.021102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.021102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.877348 (E_RNA) where: Base-Base interactions energy: -104.805 where: short stacking energy: -46.584 Base-Backbone interact. energy: -0.279 local terms energy: -68.088111 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -137.406549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.406549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.917479 (E_RNA) where: Base-Base interactions energy: -107.964 where: short stacking energy: -39.650 Base-Backbone interact. energy: -0.361 local terms energy: -42.696407 where: bonds (distance) C4'-P energy: -6.186 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 13.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -163.046461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.046461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.956148 (E_RNA) where: Base-Base interactions energy: -97.705 where: short stacking energy: -47.064 Base-Backbone interact. energy: -0.027 local terms energy: -69.224477 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -109.763270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.763270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.733931 (E_RNA) where: Base-Base interactions energy: -70.168 where: short stacking energy: -39.123 Base-Backbone interact. energy: -1.682 local terms energy: -51.884211 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -10.840 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 13.971 (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: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -158.079982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.079982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.453608 (E_RNA) where: Base-Base interactions energy: -106.847 where: short stacking energy: -56.370 Base-Backbone interact. energy: -0.294 local terms energy: -52.312870 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -7.585 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -138.949426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.949426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.076383 (E_RNA) where: Base-Base interactions energy: -96.761 where: short stacking energy: -46.163 Base-Backbone interact. energy: -0.156 local terms energy: -49.750225 where: bonds (distance) C4'-P energy: -3.853 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -129.566506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.566506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.516831 (E_RNA) where: Base-Base interactions energy: -79.138 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.027 local terms energy: -59.351834 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 8.950 (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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -118.076584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.076584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.590024 (E_RNA) where: Base-Base interactions energy: -72.690 where: short stacking energy: -27.652 Base-Backbone interact. energy: -0.008 local terms energy: -53.528834 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 6.513 (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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -189.182278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.182278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.682161 (E_RNA) where: Base-Base interactions energy: -118.424 where: short stacking energy: -54.817 Base-Backbone interact. energy: -0.591 local terms energy: -71.667450 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 1.500 (S_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: 9 Temperature: 0.950000 Total energy: -176.769382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.769382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.603169 (E_RNA) where: Base-Base interactions energy: -110.455 where: short stacking energy: -59.314 Base-Backbone interact. energy: -0.000 local terms energy: -68.148118 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -16.911 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -176.078412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.078412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.827232 (E_RNA) where: Base-Base interactions energy: -120.137 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.002 local terms energy: -59.687627 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 3.749 (S_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: 9 Temperature: 1.050000 Total energy: -165.793171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.793171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.583741 (E_RNA) where: Base-Base interactions energy: -103.933 where: short stacking energy: -49.297 Base-Backbone interact. energy: -0.038 local terms energy: -64.912261 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -118.237962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.237962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.227556 (E_RNA) where: Base-Base interactions energy: -78.285 where: short stacking energy: -25.443 Base-Backbone interact. energy: -0.453 local terms energy: -49.337117 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -156.231216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.231216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.776319 (E_RNA) where: Base-Base interactions energy: -94.159 where: short stacking energy: -44.816 Base-Backbone interact. energy: -0.044 local terms energy: -66.573448 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 4.545 (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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -108.838752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.838752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.014725 (E_RNA) where: Base-Base interactions energy: -77.035 where: short stacking energy: -20.257 Base-Backbone interact. energy: -0.746 local terms energy: -42.409400 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 11.176 (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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -146.740977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.740977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.172891 (E_RNA) where: Base-Base interactions energy: -95.181 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.000 local terms energy: -52.992172 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 1.432 (S_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: 9 Temperature: 1.300000 Total energy: -141.128079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.128079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.111725 (E_RNA) where: Base-Base interactions energy: -87.375 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.123 local terms energy: -58.781613 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -130.615375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.615375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.587629 (E_RNA) where: Base-Base interactions energy: -78.828 where: short stacking energy: -26.749 Base-Backbone interact. energy: -0.244 local terms energy: -59.611026 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -190.086320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.086320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.923897 (E_RNA) where: Base-Base interactions energy: -117.049 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.293 local terms energy: -73.581277 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -181.159764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.159764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.238664 (E_RNA) where: Base-Base interactions energy: -113.581 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.041 local terms energy: -68.616196 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -21.092 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -169.316071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.316071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.724989 (E_RNA) where: Base-Base interactions energy: -108.856 where: short stacking energy: -49.293 Base-Backbone interact. energy: -0.008 local terms energy: -67.833147 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -165.913685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.913685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.481195 (E_RNA) where: Base-Base interactions energy: -115.569 where: short stacking energy: -49.962 Base-Backbone interact. energy: -0.001 local terms energy: -55.329225 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -6.101 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -143.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.923204 (E_RNA) where: Base-Base interactions energy: -90.105 where: short stacking energy: -39.872 Base-Backbone interact. energy: -0.124 local terms energy: -62.322045 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -106.689660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.689660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.008791 (E_RNA) where: Base-Base interactions energy: -68.048 where: short stacking energy: -27.010 Base-Backbone interact. energy: 0.002 local terms energy: -49.583311 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -148.438337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.438337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.439641 (E_RNA) where: Base-Base interactions energy: -91.056 where: short stacking energy: -42.430 Base-Backbone interact. energy: 0.252 local terms energy: -63.636053 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -14.269 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: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -96.138291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.138291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.956851 (E_RNA) where: Base-Base interactions energy: -62.554 where: short stacking energy: -29.169 Base-Backbone interact. energy: 0.430 local terms energy: -47.595197 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 11.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -147.871193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.871193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.520890 (E_RNA) where: Base-Base interactions energy: -94.720 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.087 local terms energy: -57.714177 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -13.980 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -118.754237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.754237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.840829 (E_RNA) where: Base-Base interactions energy: -72.390 where: short stacking energy: -32.730 Base-Backbone interact. energy: 0.460 local terms energy: -55.910695 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -8.872 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -184.697434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.697434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.170385 (E_RNA) where: Base-Base interactions energy: -124.910 where: short stacking energy: -55.487 Base-Backbone interact. energy: -0.307 local terms energy: -65.049887 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -185.630944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.630944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.165727 (E_RNA) where: Base-Base interactions energy: -116.018 where: short stacking energy: -57.844 Base-Backbone interact. energy: -0.414 local terms energy: -70.733976 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 1.535 (S_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: 11 Temperature: 1.000000 Total energy: -174.316749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.316749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.554331 (E_RNA) where: Base-Base interactions energy: -121.356 where: short stacking energy: -55.138 Base-Backbone interact. energy: -0.002 local terms energy: -60.126134 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -6.639 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -168.022217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.022217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.911368 (E_RNA) where: Base-Base interactions energy: -106.945 where: short stacking energy: -54.460 Base-Backbone interact. energy: -0.061 local terms energy: -64.025515 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 2.889 (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: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -171.808591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.808591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.407570 (E_RNA) where: Base-Base interactions energy: -107.858 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.387 local terms energy: -66.163345 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 2.599 (S_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: 11 Temperature: 1.150000 Total energy: -164.168331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.168331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.336855 (E_RNA) where: Base-Base interactions energy: -101.721 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.000 local terms energy: -67.119396 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -113.120980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.120980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.942173 (E_RNA) where: Base-Base interactions energy: -89.727 where: short stacking energy: -24.088 Base-Backbone interact. energy: -0.439 local terms energy: -30.854528 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -7.553 flat angles C4'-P-C4' energy: -2.206 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -133.742023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.742023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.612138 (E_RNA) where: Base-Base interactions energy: -82.217 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.010 local terms energy: -57.585945 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 5.870 (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: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -97.954186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.954186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.714088 (E_RNA) where: Base-Base interactions energy: -67.101 where: short stacking energy: -22.438 Base-Backbone interact. energy: -0.325 local terms energy: -49.287896 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -10.384 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 18.760 (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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.298998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.298998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.713100 (E_RNA) where: Base-Base interactions energy: -82.702 where: short stacking energy: -28.581 Base-Backbone interact. energy: -0.141 local terms energy: -42.870343 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -190.190351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.190351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.244944 (E_RNA) where: Base-Base interactions energy: -118.950 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.000 local terms energy: -72.462311 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 1.055 (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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -184.720234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.720234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.177476 (E_RNA) where: Base-Base interactions energy: -111.570 where: short stacking energy: -57.295 Base-Backbone interact. energy: -0.000 local terms energy: -74.607308 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -20.285 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -170.988527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.988527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.987526 (E_RNA) where: Base-Base interactions energy: -107.538 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.000 local terms energy: -66.945515 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 1.999 (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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -171.616661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.616661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.482448 (E_RNA) where: Base-Base interactions energy: -113.199 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.003 local terms energy: -59.751279 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -1.985 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -164.283250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.451172 (E_RNA) where: Base-Base interactions energy: -102.863 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.247 local terms energy: -67.341032 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -158.894139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.894139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.284768 (E_RNA) where: Base-Base interactions energy: -105.720 where: short stacking energy: -54.769 Base-Backbone interact. energy: -0.000 local terms energy: -57.430675 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -8.452 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -129.969642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.969642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.978772 (E_RNA) where: Base-Base interactions energy: -78.589 where: short stacking energy: -36.364 Base-Backbone interact. energy: 1.669 local terms energy: -60.042148 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -99.647471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.647471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.764815 (E_RNA) where: Base-Base interactions energy: -60.949 where: short stacking energy: -21.145 Base-Backbone interact. energy: -1.581 local terms energy: -46.234109 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -5.904 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -126.569021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.569021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.822163 (E_RNA) where: Base-Base interactions energy: -80.760 where: short stacking energy: -24.909 Base-Backbone interact. energy: -0.252 local terms energy: -57.683815 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 11.253 (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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -108.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.172509 (E_RNA) where: Base-Base interactions energy: -82.578 where: short stacking energy: -33.196 Base-Backbone interact. energy: 0.446 local terms energy: -39.040894 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -0.278 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 12.320 (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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -187.347331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.347331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.920288 (E_RNA) where: Base-Base interactions energy: -117.785 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.001 local terms energy: -71.134938 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 1.573 (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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -186.515909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.515909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.260437 (E_RNA) where: Base-Base interactions energy: -114.407 where: short stacking energy: -59.390 Base-Backbone interact. energy: -0.000 local terms energy: -74.327496 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -183.920042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.920042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.634030 (E_RNA) where: Base-Base interactions energy: -116.085 where: short stacking energy: -59.079 Base-Backbone interact. energy: -0.007 local terms energy: -70.248855 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -168.670233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.670233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.086501 (E_RNA) where: Base-Base interactions energy: -109.355 where: short stacking energy: -58.406 Base-Backbone interact. energy: -0.001 local terms energy: -64.206249 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -162.324787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.324787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.166984 (E_RNA) where: Base-Base interactions energy: -100.912 where: short stacking energy: -47.553 Base-Backbone interact. energy: -0.015 local terms energy: -63.917948 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -145.834010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.834010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.891150 (E_RNA) where: Base-Base interactions energy: -94.660 where: short stacking energy: -37.193 Base-Backbone interact. energy: -1.594 local terms energy: -55.441719 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -153.389287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.389287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.676612 (E_RNA) where: Base-Base interactions energy: -98.542 where: short stacking energy: -52.170 Base-Backbone interact. energy: -0.008 local terms energy: -57.569604 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -139.043861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.043861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.237910 (E_RNA) where: Base-Base interactions energy: -86.878 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.029 local terms energy: -63.684478 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -8.906 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -65.904920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.904920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.054969 (E_RNA) where: Base-Base interactions energy: -55.419 where: short stacking energy: -25.280 Base-Backbone interact. energy: -0.355 local terms energy: -29.475341 where: bonds (distance) C4'-P energy: -6.709 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: 0.934 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 14.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -122.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.907280 (E_RNA) where: Base-Base interactions energy: -79.299 where: short stacking energy: -38.727 Base-Backbone interact. energy: -1.327 local terms energy: -51.832710 where: bonds (distance) C4'-P energy: -7.333 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -181.032111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.032111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.259515 (E_RNA) where: Base-Base interactions energy: -116.199 where: short stacking energy: -58.842 Base-Backbone interact. energy: -0.547 local terms energy: -65.537644 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 1.227 (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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -178.007870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.007870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.693280 (E_RNA) where: Base-Base interactions energy: -115.042 where: short stacking energy: -62.616 Base-Backbone interact. energy: -0.000 local terms energy: -65.019667 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -173.043596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.043596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.884369 (E_RNA) where: Base-Base interactions energy: -109.804 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.033 local terms energy: -66.632471 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -170.793012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.793012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.164681 (E_RNA) where: Base-Base interactions energy: -109.767 where: short stacking energy: -53.648 Base-Backbone interact. energy: -0.343 local terms energy: -64.694609 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -157.937432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.937432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.972365 (E_RNA) where: Base-Base interactions energy: -104.562 where: short stacking energy: -50.362 Base-Backbone interact. energy: -0.076 local terms energy: -62.658175 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -159.765656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.765656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.473940 (E_RNA) where: Base-Base interactions energy: -102.634 where: short stacking energy: -50.116 Base-Backbone interact. energy: -0.154 local terms energy: -60.181227 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -136.571361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.571361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.110658 (E_RNA) where: Base-Base interactions energy: -92.027 where: short stacking energy: -41.401 Base-Backbone interact. energy: -0.453 local terms energy: -54.631381 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 10.539 (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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -130.734616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.734616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.999612 (E_RNA) where: Base-Base interactions energy: -82.459 where: short stacking energy: -37.759 Base-Backbone interact. energy: -0.406 local terms energy: -54.363821 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -121.620287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.620287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.523020 (E_RNA) where: Base-Base interactions energy: -81.766 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.001 local terms energy: -49.328678 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -84.429178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.429178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.573887 (E_RNA) where: Base-Base interactions energy: -57.442 where: short stacking energy: -22.082 Base-Backbone interact. energy: -0.513 local terms energy: -38.943267 where: bonds (distance) C4'-P energy: -6.418 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 12.145 (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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -186.636192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.636192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.155513 (E_RNA) where: Base-Base interactions energy: -118.757 where: short stacking energy: -58.966 Base-Backbone interact. energy: -0.293 local terms energy: -70.039930 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -179.834874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.050952 (E_RNA) where: Base-Base interactions energy: -113.417 where: short stacking energy: -55.044 Base-Backbone interact. energy: -0.281 local terms energy: -69.288758 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -178.487030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.487030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.208531 (E_RNA) where: Base-Base interactions energy: -112.753 where: short stacking energy: -57.478 Base-Backbone interact. energy: -0.006 local terms energy: -68.589988 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -157.674013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.674013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.672220 (E_RNA) where: Base-Base interactions energy: -102.826 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.933 local terms energy: -59.306737 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -165.153235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.153235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.593697 (E_RNA) where: Base-Base interactions energy: -104.633 where: short stacking energy: -50.006 Base-Backbone interact. energy: -0.081 local terms energy: -63.879944 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 3.440 (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: 15 Temperature: 1.150000 Total energy: -148.392865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.392865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.171861 (E_RNA) where: Base-Base interactions energy: -95.878 where: short stacking energy: -47.207 Base-Backbone interact. energy: -0.498 local terms energy: -57.019256 where: bonds (distance) C4'-P energy: -7.926 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -144.810498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.810498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.062248 (E_RNA) where: Base-Base interactions energy: -92.117 where: short stacking energy: -48.531 Base-Backbone interact. energy: -0.010 local terms energy: -56.959554 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -152.911019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.911019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.009541 (E_RNA) where: Base-Base interactions energy: -99.091 where: short stacking energy: -43.544 Base-Backbone interact. energy: -0.125 local terms energy: -59.069740 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -10.948 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -118.162589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.162589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.645938 (E_RNA) where: Base-Base interactions energy: -85.959 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.562 local terms energy: -42.124703 where: bonds (distance) C4'-P energy: -7.984 bonds (distance) P-C4' energy: -8.739 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 10.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -65.740144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.740144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187874 (E_RNA) where: Base-Base interactions energy: -42.191 where: short stacking energy: -19.637 Base-Backbone interact. energy: -0.921 local terms energy: -39.637335 where: bonds (distance) C4'-P energy: -9.214 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -182.658299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.658299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.746071 (E_RNA) where: Base-Base interactions energy: -115.972 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.010 local terms energy: -69.764569 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 3.088 (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: 16 Temperature: 0.950000 Total energy: -176.746707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.746707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.006946 (E_RNA) where: Base-Base interactions energy: -116.933 where: short stacking energy: -50.487 Base-Backbone interact. energy: -0.906 local terms energy: -63.594229 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -170.943522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.943522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.760354 (E_RNA) where: Base-Base interactions energy: -116.206 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.011 local terms energy: -57.543157 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 2.817 (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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -168.980761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.980761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.668759 (E_RNA) where: Base-Base interactions energy: -107.914 where: short stacking energy: -51.663 Base-Backbone interact. energy: -0.495 local terms energy: -65.260017 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 4.688 (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: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -161.315608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.315608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.354980 (E_RNA) where: Base-Base interactions energy: -112.424 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.415 local terms energy: -52.520352 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -161.202935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.202935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.831840 (E_RNA) where: Base-Base interactions energy: -106.730 where: short stacking energy: -50.310 Base-Backbone interact. energy: -0.239 local terms energy: -58.638127 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -133.961463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.961463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.507565 (E_RNA) where: Base-Base interactions energy: -85.859 where: short stacking energy: -32.624 Base-Backbone interact. energy: -0.156 local terms energy: -56.492958 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 8.546 (S_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: 16 Temperature: 1.250000 Total energy: -123.174457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.174457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.105671 (E_RNA) where: Base-Base interactions energy: -80.279 where: short stacking energy: -36.600 Base-Backbone interact. energy: -0.094 local terms energy: -48.416349 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 4.931 (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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -117.019852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.019852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.391066 (E_RNA) where: Base-Base interactions energy: -70.810 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.018 local terms energy: -53.563018 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 7.371 (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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -66.734498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.734498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.743092 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -17.040 Base-Backbone interact. energy: 0.327 local terms energy: -40.034465 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -9.136 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -183.302837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.302837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.205122 (E_RNA) where: Base-Base interactions energy: -115.041 where: short stacking energy: -48.235 Base-Backbone interact. energy: -1.152 local terms energy: -72.011938 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 4.902 (S_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: 17 Temperature: 0.950000 Total energy: -169.280450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.280450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.720925 (E_RNA) where: Base-Base interactions energy: -106.494 where: short stacking energy: -44.736 Base-Backbone interact. energy: -0.656 local terms energy: -64.570549 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 2.440 (S_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: 17 Temperature: 1.000000 Total energy: -171.321447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.321447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.088277 (E_RNA) where: Base-Base interactions energy: -114.491 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.000 local terms energy: -60.249823 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -172.377388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.377388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.428631 (E_RNA) where: Base-Base interactions energy: -107.239 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.000 local terms energy: -66.680757 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -165.650617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.650617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.918835 (E_RNA) where: Base-Base interactions energy: -108.212 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.001 local terms energy: -62.628545 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -136.427989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.427989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.975254 (E_RNA) where: Base-Base interactions energy: -83.461 where: short stacking energy: -39.967 Base-Backbone interact. energy: -0.176 local terms energy: -59.393961 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -138.888314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.888314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.753475 (E_RNA) where: Base-Base interactions energy: -89.182 where: short stacking energy: -41.142 Base-Backbone interact. energy: -0.001 local terms energy: -54.570994 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -128.629121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.629121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.032099 (E_RNA) where: Base-Base interactions energy: -81.688 where: short stacking energy: -39.589 Base-Backbone interact. energy: -0.006 local terms energy: -52.338790 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -9.019 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -13.263 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: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -136.692448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.692448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.987182 (E_RNA) where: Base-Base interactions energy: -91.009 where: short stacking energy: -44.989 Base-Backbone interact. energy: -0.607 local terms energy: -50.429144 where: bonds (distance) C4'-P energy: -5.135 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -99.991671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.991671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.407388 (E_RNA) where: Base-Base interactions energy: -73.775 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.453 local terms energy: -38.179196 where: bonds (distance) C4'-P energy: -7.644 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 12.416 (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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -178.198464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.198464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.224523 (E_RNA) where: Base-Base interactions energy: -113.374 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.001 local terms energy: -68.785791 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -187.557793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.557793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.947897 (E_RNA) where: Base-Base interactions energy: -114.077 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.386 local terms energy: -74.638769 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -176.416190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.416190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.420367 (E_RNA) where: Base-Base interactions energy: -114.296 where: short stacking energy: -58.981 Base-Backbone interact. energy: -0.721 local terms energy: -63.447534 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -174.427634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.427634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.956266 (E_RNA) where: Base-Base interactions energy: -104.201 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.002 local terms energy: -71.940377 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 1.529 (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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -158.322145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.322145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.681571 (E_RNA) where: Base-Base interactions energy: -100.463 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.001 local terms energy: -63.204806 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -143.738838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.738838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.571989 (E_RNA) where: Base-Base interactions energy: -91.793 where: short stacking energy: -39.120 Base-Backbone interact. energy: -0.008 local terms energy: -56.162315 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -152.858463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.858463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.640596 (E_RNA) where: Base-Base interactions energy: -99.207 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.001 local terms energy: -55.549408 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -121.521466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.521466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.386857 (E_RNA) where: Base-Base interactions energy: -77.975 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.002 local terms energy: -51.409166 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -130.218870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.218870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.769088 (E_RNA) where: Base-Base interactions energy: -81.078 where: short stacking energy: -36.277 Base-Backbone interact. energy: 0.635 local terms energy: -55.514211 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -104.009828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.009828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.888260 (E_RNA) where: Base-Base interactions energy: -68.563 where: short stacking energy: -28.156 Base-Backbone interact. energy: -0.097 local terms energy: -46.228939 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -9.003 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 10.878 (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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -182.494442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.494442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.575123 (E_RNA) where: Base-Base interactions energy: -118.530 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.000 local terms energy: -65.217265 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -182.445082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.445082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.084635 (E_RNA) where: Base-Base interactions energy: -117.463 where: short stacking energy: -58.312 Base-Backbone interact. energy: -0.001 local terms energy: -66.655703 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 1.640 (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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -169.853485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.853485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.106164 (E_RNA) where: Base-Base interactions energy: -105.364 where: short stacking energy: -52.824 Base-Backbone interact. energy: -0.066 local terms energy: -68.751489 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -171.299059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.299059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.526914 (E_RNA) where: Base-Base interactions energy: -118.861 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.023 local terms energy: -58.642208 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -10.991 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 6.228 (S_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: 19 Temperature: 1.100000 Total energy: -159.956840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.956840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.139560 (E_RNA) where: Base-Base interactions energy: -107.453 where: short stacking energy: -43.703 Base-Backbone interact. energy: -0.696 local terms energy: -54.990545 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 3.183 (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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -150.666323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.666323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.241487 (E_RNA) where: Base-Base interactions energy: -95.842 where: short stacking energy: -44.144 Base-Backbone interact. energy: -0.003 local terms energy: -58.512331 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -146.321004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.321004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.157177 (E_RNA) where: Base-Base interactions energy: -97.564 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.062 local terms energy: -53.531078 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -13.202 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: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -136.117376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.117376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.879408 (E_RNA) where: Base-Base interactions energy: -91.139 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.041 local terms energy: -51.516872 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -6.637 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -119.944390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.944390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.266291 (E_RNA) where: Base-Base interactions energy: -77.583 where: short stacking energy: -34.088 Base-Backbone interact. energy: -0.561 local terms energy: -47.121761 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -108.703130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.703130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.562368 (E_RNA) where: Base-Base interactions energy: -82.929 where: short stacking energy: -39.421 Base-Backbone interact. energy: -0.018 local terms energy: -42.615238 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 16.859 (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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -184.470064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.470064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.679921 (E_RNA) where: Base-Base interactions energy: -116.478 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.574 local terms energy: -69.424861 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -174.159672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.159672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.347344 (E_RNA) where: Base-Base interactions energy: -108.311 where: short stacking energy: -52.682 Base-Backbone interact. energy: -0.027 local terms energy: -69.361384 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -174.954995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.954995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.095607 (E_RNA) where: Base-Base interactions energy: -108.076 where: short stacking energy: -50.760 Base-Backbone interact. energy: -0.077 local terms energy: -69.168835 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -169.827002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.827002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.291373 (E_RNA) where: Base-Base interactions energy: -110.572 where: short stacking energy: -52.624 Base-Backbone interact. energy: -0.218 local terms energy: -63.500929 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -154.527297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.527297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.489238 (E_RNA) where: Base-Base interactions energy: -93.180 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.000 local terms energy: -65.308445 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 3.962 (S_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: 20 Temperature: 1.150000 Total energy: -152.979322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.979322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.976972 (E_RNA) where: Base-Base interactions energy: -99.965 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.017 local terms energy: -60.203140 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -131.756667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.756667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.757950 (E_RNA) where: Base-Base interactions energy: -80.057 where: short stacking energy: -34.626 Base-Backbone interact. energy: -0.068 local terms energy: -57.986350 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -136.132579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.132579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.026155 (E_RNA) where: Base-Base interactions energy: -80.590 where: short stacking energy: -31.250 Base-Backbone interact. energy: -0.352 local terms energy: -62.084131 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -123.711877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.711877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.571954 (E_RNA) where: Base-Base interactions energy: -79.430 where: short stacking energy: -36.064 Base-Backbone interact. energy: -0.002 local terms energy: -51.407708 where: bonds (distance) C4'-P energy: -5.218 bonds (distance) P-C4' energy: -9.961 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 5.860 (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: 20 Temperature: 1.350000 Total energy: -124.827139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.827139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.838428 (E_RNA) where: Base-Base interactions energy: -83.764 where: short stacking energy: -29.608 Base-Backbone interact. energy: -0.000 local terms energy: -47.314841 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -8.234 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -187.008037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.008037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.371369 (E_RNA) where: Base-Base interactions energy: -116.266 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.786 local terms energy: -71.319147 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 1.363 (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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -186.234523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.234523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.701139 (E_RNA) where: Base-Base interactions energy: -114.724 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.004 local terms energy: -72.972483 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -172.991398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.991398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.755113 (E_RNA) where: Base-Base interactions energy: -110.922 where: short stacking energy: -62.410 Base-Backbone interact. energy: -0.001 local terms energy: -63.832118 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -8.878 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 1.764 (S_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: 21 Temperature: 1.050000 Total energy: -177.766658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.766658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.533945 (E_RNA) where: Base-Base interactions energy: -108.885 where: short stacking energy: -54.733 Base-Backbone interact. energy: -0.722 local terms energy: -69.930924 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 1.767 (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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -150.646765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.646765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.489098 (E_RNA) where: Base-Base interactions energy: -97.228 where: short stacking energy: -41.745 Base-Backbone interact. energy: -0.401 local terms energy: -58.871677 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -146.663907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.663907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.824029 (E_RNA) where: Base-Base interactions energy: -89.663 where: short stacking energy: -45.110 Base-Backbone interact. energy: -0.005 local terms energy: -60.255451 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 3.160 (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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -121.806284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.806284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.235001 (E_RNA) where: Base-Base interactions energy: -86.617 where: short stacking energy: -29.592 Base-Backbone interact. energy: -0.358 local terms energy: -52.482733 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 16.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -147.437023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.437023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.413782 (E_RNA) where: Base-Base interactions energy: -86.659 where: short stacking energy: -49.136 Base-Backbone interact. energy: -0.000 local terms energy: -65.069264 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -129.385518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.385518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.836169 (E_RNA) where: Base-Base interactions energy: -81.827 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.609 local terms energy: -50.400208 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -12.360 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -120.825416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.825416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.967781 (E_RNA) where: Base-Base interactions energy: -71.996 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.007 local terms energy: -57.812069 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -186.586355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.586355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.557027 (E_RNA) where: Base-Base interactions energy: -119.636 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.608 local terms energy: -68.312649 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -18.752 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -180.224717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.224717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.319130 (E_RNA) where: Base-Base interactions energy: -112.704 where: short stacking energy: -51.969 Base-Backbone interact. energy: -0.547 local terms energy: -68.068515 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -173.796103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.796103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.518606 (E_RNA) where: Base-Base interactions energy: -107.297 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.008 local terms energy: -68.213911 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 1.723 (S_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: 22 Temperature: 1.050000 Total energy: -171.927977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.927977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.745255 (E_RNA) where: Base-Base interactions energy: -107.712 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.630 local terms energy: -65.547126 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 1.817 (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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -168.208184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.208184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.341521 (E_RNA) where: Base-Base interactions energy: -105.065 where: short stacking energy: -46.136 Base-Backbone interact. energy: -0.556 local terms energy: -64.741921 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -139.941233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.941233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.394484 (E_RNA) where: Base-Base interactions energy: -89.651 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.339 local terms energy: -54.849360 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -134.297386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.297386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.887327 (E_RNA) where: Base-Base interactions energy: -92.773 where: short stacking energy: -41.256 Base-Backbone interact. energy: -0.021 local terms energy: -51.024836 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -134.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.819444 (E_RNA) where: Base-Base interactions energy: -82.590 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.023 local terms energy: -54.765972 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -129.138277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.138277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.092058 (E_RNA) where: Base-Base interactions energy: -75.662 where: short stacking energy: -32.806 Base-Backbone interact. energy: -0.001 local terms energy: -58.983497 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -113.226206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.226206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.861886 (E_RNA) where: Base-Base interactions energy: -70.066 where: short stacking energy: -31.469 Base-Backbone interact. energy: -0.032 local terms energy: -51.764542 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 8.636 (S_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: 23 Temperature: 0.900000 Total energy: -182.442607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.442607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.170155 (E_RNA) where: Base-Base interactions energy: -116.537 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.149 local terms energy: -67.638245 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -181.969537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.969537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.761769 (E_RNA) where: Base-Base interactions energy: -110.476 where: short stacking energy: -55.200 Base-Backbone interact. energy: -0.000 local terms energy: -76.095502 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -170.963526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.963526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.907740 (E_RNA) where: Base-Base interactions energy: -109.692 where: short stacking energy: -54.860 Base-Backbone interact. energy: -0.001 local terms energy: -62.214609 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.944 (S_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: 23 Temperature: 1.050000 Total energy: -162.577385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.577385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.235349 (E_RNA) where: Base-Base interactions energy: -104.313 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.321 local terms energy: -60.600764 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 2.658 (S_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: 1.100000 Total energy: -171.705585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.705585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.396258 (E_RNA) where: Base-Base interactions energy: -111.156 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.000 local terms energy: -63.443216 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -140.439813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.439813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.459479 (E_RNA) where: Base-Base interactions energy: -99.424 where: short stacking energy: -39.243 Base-Backbone interact. energy: -0.013 local terms energy: -52.740421 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -136.992617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.992617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.846124 (E_RNA) where: Base-Base interactions energy: -85.535 where: short stacking energy: -39.395 Base-Backbone interact. energy: -0.256 local terms energy: -60.054985 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -132.604426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.604426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.343391 (E_RNA) where: Base-Base interactions energy: -82.455 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.734 local terms energy: -56.323188 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -141.905436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.905436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.440140 (E_RNA) where: Base-Base interactions energy: -98.182 where: short stacking energy: -49.037 Base-Backbone interact. energy: -0.051 local terms energy: -48.206290 where: bonds (distance) C4'-P energy: 0.024 bonds (distance) P-C4' energy: -9.132 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -112.347100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.347100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.131934 (E_RNA) where: Base-Base interactions energy: -80.447 where: short stacking energy: -34.365 Base-Backbone interact. energy: -0.010 local terms energy: -42.674770 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -183.230044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.230044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.831515 (E_RNA) where: Base-Base interactions energy: -113.913 where: short stacking energy: -54.620 Base-Backbone interact. energy: -0.786 local terms energy: -70.132578 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -18.880 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -174.915204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.915204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.904810 (E_RNA) where: Base-Base interactions energy: -112.991 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.786 local terms energy: -65.768955 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -175.890611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.890611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.344439 (E_RNA) where: Base-Base interactions energy: -112.618 where: short stacking energy: -56.083 Base-Backbone interact. energy: -0.003 local terms energy: -64.723881 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 1.454 (S_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: 24 Temperature: 1.050000 Total energy: -174.816912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.816912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.103103 (E_RNA) where: Base-Base interactions energy: -109.273 where: short stacking energy: -54.496 Base-Backbone interact. energy: -0.000 local terms energy: -67.938189 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 1.286 (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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -147.247222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.247222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.350207 (E_RNA) where: Base-Base interactions energy: -95.671 where: short stacking energy: -42.638 Base-Backbone interact. energy: 1.095 local terms energy: -55.774518 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -156.443974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.443974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.872514 (E_RNA) where: Base-Base interactions energy: -100.852 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.073 local terms energy: -62.019811 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -141.134645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.134645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.075409 (E_RNA) where: Base-Base interactions energy: -90.961 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.186 local terms energy: -55.000062 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -130.045954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.045954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.366229 (E_RNA) where: Base-Base interactions energy: -86.901 where: short stacking energy: -36.492 Base-Backbone interact. energy: -0.192 local terms energy: -52.264901 where: bonds (distance) C4'-P energy: -7.822 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -137.793169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.793169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.141085 (E_RNA) where: Base-Base interactions energy: -82.938 where: short stacking energy: -43.437 Base-Backbone interact. energy: 0.823 local terms energy: -62.025467 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -14.769 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: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -114.931736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.931736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.233603 (E_RNA) where: Base-Base interactions energy: -83.398 where: short stacking energy: -31.054 Base-Backbone interact. energy: -0.167 local terms energy: -42.667997 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -6.651 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 11.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -179.343160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.343160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.667343 (E_RNA) where: Base-Base interactions energy: -115.100 where: short stacking energy: -56.050 Base-Backbone interact. energy: -0.001 local terms energy: -66.567297 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -176.241300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.241300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.703540 (E_RNA) where: Base-Base interactions energy: -112.301 where: short stacking energy: -55.454 Base-Backbone interact. energy: -0.587 local terms energy: -65.815606 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 2.462 (S_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: 25 Temperature: 1.000000 Total energy: -160.941208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.941208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.783681 (E_RNA) where: Base-Base interactions energy: -100.593 where: short stacking energy: -43.452 Base-Backbone interact. energy: -0.086 local terms energy: -67.105173 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -16.478 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -177.740929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.740929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.983521 (E_RNA) where: Base-Base interactions energy: -114.758 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.691 local terms energy: -68.534284 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -167.826350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.826350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.410475 (E_RNA) where: Base-Base interactions energy: -112.982 where: short stacking energy: -59.926 Base-Backbone interact. energy: -0.000 local terms energy: -57.708261 where: bonds (distance) C4'-P energy: -6.522 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -156.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.334146 (E_RNA) where: Base-Base interactions energy: -100.029 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.188 local terms energy: -63.634232 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -128.847583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.847583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.140990 (E_RNA) where: Base-Base interactions energy: -79.891 where: short stacking energy: -37.136 Base-Backbone interact. energy: -0.413 local terms energy: -58.053525 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -9.763 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 9.293 (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: 25 Temperature: 1.250000 Total energy: -130.361060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.361060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.606581 (E_RNA) where: Base-Base interactions energy: -78.945 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.884 local terms energy: -60.035969 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -127.728855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.728855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.931759 (E_RNA) where: Base-Base interactions energy: -86.886 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.148 local terms energy: -49.702271 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -1.194 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -118.423723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.423723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.500432 (E_RNA) where: Base-Base interactions energy: -80.998 where: short stacking energy: -35.930 Base-Backbone interact. energy: -0.002 local terms energy: -41.500312 where: bonds (distance) C4'-P energy: -6.414 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -9.759 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -184.325535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.325535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.322499 (E_RNA) where: Base-Base interactions energy: -115.943 where: short stacking energy: -57.304 Base-Backbone interact. energy: -0.279 local terms energy: -69.271304 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -175.664601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.664601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.536641 (E_RNA) where: Base-Base interactions energy: -107.288 where: short stacking energy: -53.222 Base-Backbone interact. energy: -0.000 local terms energy: -69.495355 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -176.593576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.593576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.328591 (E_RNA) where: Base-Base interactions energy: -112.042 where: short stacking energy: -56.186 Base-Backbone interact. energy: -0.563 local terms energy: -67.066412 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -157.226605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.226605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.007150 (E_RNA) where: Base-Base interactions energy: -97.751 where: short stacking energy: -36.541 Base-Backbone interact. energy: -0.207 local terms energy: -63.048352 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 3.781 (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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -165.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.136897 (E_RNA) where: Base-Base interactions energy: -105.708 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.370 local terms energy: -65.185120 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -156.065888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.065888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.685228 (E_RNA) where: Base-Base interactions energy: -109.512 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.381 local terms energy: -47.791999 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -8.694 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -3.594 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 1.619 (S_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: 26 Temperature: 1.200000 Total energy: -139.288879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.288879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.624077 (E_RNA) where: Base-Base interactions energy: -92.606 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.008 local terms energy: -51.010110 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -13.892 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -132.546442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.546442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.526723 (E_RNA) where: Base-Base interactions energy: -84.153 where: short stacking energy: -37.813 Base-Backbone interact. energy: -0.090 local terms energy: -53.785709 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -122.616824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.616824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.202002 (E_RNA) where: Base-Base interactions energy: -80.938 where: short stacking energy: -35.103 Base-Backbone interact. energy: 0.114 local terms energy: -54.418363 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -111.505904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.505904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.571947 (E_RNA) where: Base-Base interactions energy: -79.310 where: short stacking energy: -27.544 Base-Backbone interact. energy: -0.159 local terms energy: -42.102595 where: bonds (distance) C4'-P energy: -4.649 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -7.107 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -187.840325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.840325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.774354 (E_RNA) where: Base-Base interactions energy: -117.145 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.003 local terms energy: -72.114029 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -185.497904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.497904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.711217 (E_RNA) where: Base-Base interactions energy: -117.009 where: short stacking energy: -56.693 Base-Backbone interact. energy: -0.000 local terms energy: -70.702186 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 2.213 (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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -167.367665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.367665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.164153 (E_RNA) where: Base-Base interactions energy: -107.097 where: short stacking energy: -50.580 Base-Backbone interact. energy: -0.353 local terms energy: -66.714144 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -16.806 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -163.679495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.679495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.590288 (E_RNA) where: Base-Base interactions energy: -102.815 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.570 local terms energy: -62.290060 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -150.276708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.276708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.535898 (E_RNA) where: Base-Base interactions energy: -95.664 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.008 local terms energy: -57.116440 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 2.259 (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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -161.856092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.856092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.134472 (E_RNA) where: Base-Base interactions energy: -100.394 where: short stacking energy: -48.961 Base-Backbone interact. energy: -0.631 local terms energy: -64.805371 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -145.708384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.708384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.132779 (E_RNA) where: Base-Base interactions energy: -92.071 where: short stacking energy: -37.929 Base-Backbone interact. energy: 1.247 local terms energy: -61.358592 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -148.420836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.420836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.283646 (E_RNA) where: Base-Base interactions energy: -91.924 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.002 local terms energy: -58.358379 where: bonds (distance) C4'-P energy: -6.703 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 1.863 (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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -140.120241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.120241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.724676 (E_RNA) where: Base-Base interactions energy: -90.428 where: short stacking energy: -36.993 Base-Backbone interact. energy: -0.024 local terms energy: -57.272577 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 7.604 (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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -117.305975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.305975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.995387 (E_RNA) where: Base-Base interactions energy: -79.636 where: short stacking energy: -23.122 Base-Backbone interact. energy: -0.277 local terms energy: -45.081752 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -9.580 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 7.689 (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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -186.398022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.398022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.158265 (E_RNA) where: Base-Base interactions energy: -117.244 where: short stacking energy: -60.405 Base-Backbone interact. energy: -0.000 local terms energy: -69.914002 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -21.408 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -178.638513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.638513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.150470 (E_RNA) where: Base-Base interactions energy: -109.426 where: short stacking energy: -58.906 Base-Backbone interact. energy: -0.016 local terms energy: -71.821892 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -169.554342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.823755 (E_RNA) where: Base-Base interactions energy: -107.584 where: short stacking energy: -51.560 Base-Backbone interact. energy: -0.331 local terms energy: -66.088522 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -165.104067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.104067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.071670 (E_RNA) where: Base-Base interactions energy: -104.929 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.001 local terms energy: -64.859540 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -169.744711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.744711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.736131 (E_RNA) where: Base-Base interactions energy: -104.297 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.721 local terms energy: -65.718099 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.991 (S_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: 28 Temperature: 1.150000 Total energy: -168.863808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.863808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.379857 (E_RNA) where: Base-Base interactions energy: -109.309 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.587 local terms energy: -60.483812 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -144.859283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.859283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.718630 (E_RNA) where: Base-Base interactions energy: -87.817 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.012 local terms energy: -62.978614 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -144.971186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.971186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.449911 (E_RNA) where: Base-Base interactions energy: -93.208 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.298 local terms energy: -59.482897 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -126.335198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.335198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.042121 (E_RNA) where: Base-Base interactions energy: -78.412 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.401 local terms energy: -51.229233 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: 0.535 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 3.707 (S_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: 28 Temperature: 1.350000 Total energy: -135.643903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.643903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.952797 (E_RNA) where: Base-Base interactions energy: -92.906 where: short stacking energy: -39.509 Base-Backbone interact. energy: -0.005 local terms energy: -50.324827 where: bonds (distance) C4'-P energy: -7.975 bonds (distance) P-C4' energy: -9.248 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -186.385976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.385976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.614798 (E_RNA) where: Base-Base interactions energy: -116.005 where: short stacking energy: -57.037 Base-Backbone interact. energy: -0.000 local terms energy: -71.609033 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -19.821 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -184.397645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.397645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.054284 (E_RNA) where: Base-Base interactions energy: -112.764 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.633 local terms energy: -72.657690 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -21.628 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -171.993034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.993034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.289117 (E_RNA) where: Base-Base interactions energy: -105.421 where: short stacking energy: -50.400 Base-Backbone interact. energy: 0.967 local terms energy: -70.835663 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -167.900125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.900125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.257488 (E_RNA) where: Base-Base interactions energy: -109.832 where: short stacking energy: -58.618 Base-Backbone interact. energy: -0.238 local terms energy: -60.187218 where: bonds (distance) C4'-P energy: -9.654 bonds (distance) P-C4' energy: -9.303 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -162.613205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.613205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.369322 (E_RNA) where: Base-Base interactions energy: -102.349 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.000 local terms energy: -63.439945 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -161.376847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.376847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.085715 (E_RNA) where: Base-Base interactions energy: -96.751 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.000 local terms energy: -68.747457 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 3.709 (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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -158.168087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.168087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.659457 (E_RNA) where: Base-Base interactions energy: -99.121 where: short stacking energy: -47.257 Base-Backbone interact. energy: -0.027 local terms energy: -63.766860 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -149.173966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.173966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.706146 (E_RNA) where: Base-Base interactions energy: -93.096 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.388 local terms energy: -61.230389 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 5.532 (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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -113.005919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.005919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.420843 (E_RNA) where: Base-Base interactions energy: -81.074 where: short stacking energy: -26.952 Base-Backbone interact. energy: -0.686 local terms energy: -45.184958 where: bonds (distance) C4'-P energy: -4.076 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 13.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -111.520383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.520383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.713383 (E_RNA) where: Base-Base interactions energy: -72.151 where: short stacking energy: -33.494 Base-Backbone interact. energy: -0.443 local terms energy: -44.830371 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -8.720 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -180.914616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.914616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.079640 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -54.629 Base-Backbone interact. energy: -0.009 local terms energy: -62.748473 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 1.165 (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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -172.966911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.966911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.264297 (E_RNA) where: Base-Base interactions energy: -109.321 where: short stacking energy: -60.185 Base-Backbone interact. energy: -0.000 local terms energy: -67.151288 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -176.232815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.232815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.218975 (E_RNA) where: Base-Base interactions energy: -108.238 where: short stacking energy: -51.661 Base-Backbone interact. energy: -0.000 local terms energy: -70.055788 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -174.004546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.004546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.891751 (E_RNA) where: Base-Base interactions energy: -113.351 where: short stacking energy: -50.634 Base-Backbone interact. energy: -0.149 local terms energy: -63.392129 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 2.887 (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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -153.241956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.241956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.691471 (E_RNA) where: Base-Base interactions energy: -102.903 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.096 local terms energy: -59.041467 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -10.220 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -136.497390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.497390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.759589 (E_RNA) where: Base-Base interactions energy: -78.887 where: short stacking energy: -39.748 Base-Backbone interact. energy: -0.595 local terms energy: -64.405964 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -148.333424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.333424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.744718 (E_RNA) where: Base-Base interactions energy: -90.297 where: short stacking energy: -39.544 Base-Backbone interact. energy: -0.192 local terms energy: -63.277325 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -127.393497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.393497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.204608 (E_RNA) where: Base-Base interactions energy: -81.479 where: short stacking energy: -34.960 Base-Backbone interact. energy: -0.318 local terms energy: -53.407757 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -112.404914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.404914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.586869 (E_RNA) where: Base-Base interactions energy: -81.479 where: short stacking energy: -21.704 Base-Backbone interact. energy: -0.987 local terms energy: -44.120701 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 14.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -124.435025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.435025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.006478 (E_RNA) where: Base-Base interactions energy: -81.090 where: short stacking energy: -37.034 Base-Backbone interact. energy: -0.586 local terms energy: -51.330533 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -173.935420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.935420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.606804 (E_RNA) where: Base-Base interactions energy: -115.648 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.002 local terms energy: -62.956811 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -19.786 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -182.421018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.421018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.929209 (E_RNA) where: Base-Base interactions energy: -116.309 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.789 local terms energy: -67.831188 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 2.508 (S_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: 31 Temperature: 1.000000 Total energy: -164.324782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.324782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.032523 (E_RNA) where: Base-Base interactions energy: -97.684 where: short stacking energy: -50.884 Base-Backbone interact. energy: -0.003 local terms energy: -70.345835 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -175.349030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.349030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.048968 (E_RNA) where: Base-Base interactions energy: -115.370 where: short stacking energy: -57.892 Base-Backbone interact. energy: -0.001 local terms energy: -61.678844 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 1.700 (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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -161.800998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.800998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.740195 (E_RNA) where: Base-Base interactions energy: -109.548 where: short stacking energy: -44.689 Base-Backbone interact. energy: -0.367 local terms energy: -58.346936 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 4.939 (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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -139.714482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.714482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.770603 (E_RNA) where: Base-Base interactions energy: -94.399 where: short stacking energy: -40.811 Base-Backbone interact. energy: -0.328 local terms energy: -56.043738 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -13.377 Dist. restrs. and SS energy: 11.056 (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: 31 Temperature: 1.200000 Total energy: -139.879692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.879692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.006791 (E_RNA) where: Base-Base interactions energy: -86.737 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.029 local terms energy: -57.241024 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 4.127 (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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -93.114160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.114160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.934664 (E_RNA) where: Base-Base interactions energy: -62.662 where: short stacking energy: -15.324 Base-Backbone interact. energy: -0.643 local terms energy: -41.630368 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 11.821 (S_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: 31 Temperature: 1.300000 Total energy: -121.631497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.631497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.718086 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -35.063 Base-Backbone interact. energy: -0.011 local terms energy: -53.351302 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -122.074491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.074491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.031887 (E_RNA) where: Base-Base interactions energy: -77.529 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.006 local terms energy: -50.496051 where: bonds (distance) C4'-P energy: -9.690 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -11.423 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: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -182.466534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.466534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.986723 (E_RNA) where: Base-Base interactions energy: -112.816 where: short stacking energy: -61.665 Base-Backbone interact. energy: -0.124 local terms energy: -71.045763 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 1.520 (S_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: 32 Temperature: 0.950000 Total energy: -177.764760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.764760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.281626 (E_RNA) where: Base-Base interactions energy: -117.271 where: short stacking energy: -58.114 Base-Backbone interact. energy: -0.001 local terms energy: -62.245753 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -177.657124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.657124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.975998 (E_RNA) where: Base-Base interactions energy: -112.391 where: short stacking energy: -59.097 Base-Backbone interact. energy: -0.001 local terms energy: -67.522354 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -177.370084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.370084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.351533 (E_RNA) where: Base-Base interactions energy: -115.226 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.001 local terms energy: -65.549501 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -8.610 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -151.465185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.465185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.329565 (E_RNA) where: Base-Base interactions energy: -100.849 where: short stacking energy: -50.555 Base-Backbone interact. energy: -0.140 local terms energy: -56.701420 where: bonds (distance) C4'-P energy: -9.388 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -155.421466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.421466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.470429 (E_RNA) where: Base-Base interactions energy: -100.095 where: short stacking energy: -46.267 Base-Backbone interact. energy: -0.002 local terms energy: -60.109150 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -144.237255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.237255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.268930 (E_RNA) where: Base-Base interactions energy: -93.552 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.131 local terms energy: -53.909625 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -5.707 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -131.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.528525 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -29.512 Base-Backbone interact. energy: -0.208 local terms energy: -50.612204 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -120.049694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.049694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.461589 (E_RNA) where: Base-Base interactions energy: -79.386 where: short stacking energy: -37.258 Base-Backbone interact. energy: -0.549 local terms energy: -48.526350 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -7.346 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -117.877200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.877200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.994821 (E_RNA) where: Base-Base interactions energy: -74.853 where: short stacking energy: -33.139 Base-Backbone interact. energy: -0.102 local terms energy: -50.039440 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -9.005 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -187.650046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.650046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.679306 (E_RNA) where: Base-Base interactions energy: -115.840 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.000 local terms energy: -73.839480 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -176.282357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.282357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.951860 (E_RNA) where: Base-Base interactions energy: -106.910 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.322 local terms energy: -70.902038 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -177.192429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.192429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.196699 (E_RNA) where: Base-Base interactions energy: -113.518 where: short stacking energy: -51.520 Base-Backbone interact. energy: -0.592 local terms energy: -68.936013 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 5.004 (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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -165.284190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.284190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.800068 (E_RNA) where: Base-Base interactions energy: -108.234 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.004 local terms energy: -59.561686 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 2.516 (S_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: 33 Temperature: 1.100000 Total energy: -162.320164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.320164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.481217 (E_RNA) where: Base-Base interactions energy: -102.478 where: short stacking energy: -47.237 Base-Backbone interact. energy: -0.005 local terms energy: -63.997883 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 4.161 (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: 33 Temperature: 1.150000 Total energy: -168.292913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.292913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.914230 (E_RNA) where: Base-Base interactions energy: -102.356 where: short stacking energy: -51.698 Base-Backbone interact. energy: -0.621 local terms energy: -66.991207 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -163.108735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.449755 (E_RNA) where: Base-Base interactions energy: -104.764 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.941 local terms energy: -60.005245 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -133.279542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.279542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.645260 (E_RNA) where: Base-Base interactions energy: -83.235 where: short stacking energy: -44.591 Base-Backbone interact. energy: 0.744 local terms energy: -57.776183 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -128.542733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.542733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.623094 (E_RNA) where: Base-Base interactions energy: -83.056 where: short stacking energy: -36.621 Base-Backbone interact. energy: -0.018 local terms energy: -50.549562 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -9.552 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -128.629071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.629071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.488964 (E_RNA) where: Base-Base interactions energy: -74.175 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.018 local terms energy: -63.419749 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 8.860 (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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -177.395021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.395021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.554587 (E_RNA) where: Base-Base interactions energy: -111.173 where: short stacking energy: -53.685 Base-Backbone interact. energy: -0.336 local terms energy: -68.086212 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -179.468246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.468246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.599940 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.386 local terms energy: -63.810264 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -169.254931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.254931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.850517 (E_RNA) where: Base-Base interactions energy: -109.061 where: short stacking energy: -48.419 Base-Backbone interact. energy: -0.690 local terms energy: -65.695063 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -170.639392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.639392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.740011 (E_RNA) where: Base-Base interactions energy: -104.822 where: short stacking energy: -51.395 Base-Backbone interact. energy: -0.603 local terms energy: -69.314540 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -16.822 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -168.128165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.128165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.395575 (E_RNA) where: Base-Base interactions energy: -106.904 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.008 local terms energy: -63.534821 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 1.267 (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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -152.032458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.032458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.939094 (E_RNA) where: Base-Base interactions energy: -97.116 where: short stacking energy: -44.085 Base-Backbone interact. energy: -0.010 local terms energy: -61.813467 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -16.964 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -140.500448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.500448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.785666 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -37.027 Base-Backbone interact. energy: -0.001 local terms energy: -61.320043 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 3.285 (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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -141.166205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.166205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.251420 (E_RNA) where: Base-Base interactions energy: -87.486 where: short stacking energy: -35.968 Base-Backbone interact. energy: -0.048 local terms energy: -59.108122 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -138.668335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.668335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.893100 (E_RNA) where: Base-Base interactions energy: -94.133 where: short stacking energy: -37.372 Base-Backbone interact. energy: -0.205 local terms energy: -52.392916 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -9.872 flat angles C4'-P-C4' energy: -9.548 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -131.092836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.092836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.438118 (E_RNA) where: Base-Base interactions energy: -81.867 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.001 local terms energy: -54.873757 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -183.343693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.343693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.523665 (E_RNA) where: Base-Base interactions energy: -114.719 where: short stacking energy: -53.452 Base-Backbone interact. energy: -0.015 local terms energy: -70.789548 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -180.646929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.646929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.530769 (E_RNA) where: Base-Base interactions energy: -114.254 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.024 local terms energy: -70.253226 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 3.884 (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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -176.493817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.493817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.984801 (E_RNA) where: Base-Base interactions energy: -112.720 where: short stacking energy: -58.063 Base-Backbone interact. energy: -0.000 local terms energy: -65.264900 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -165.112445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.112445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.548602 (E_RNA) where: Base-Base interactions energy: -104.741 where: short stacking energy: -55.722 Base-Backbone interact. energy: -0.105 local terms energy: -65.318600 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -172.559576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.559576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.977954 (E_RNA) where: Base-Base interactions energy: -104.349 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.003 local terms energy: -69.626220 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 1.418 (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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -150.682679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.682679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.366014 (E_RNA) where: Base-Base interactions energy: -94.841 where: short stacking energy: -46.598 Base-Backbone interact. energy: 0.056 local terms energy: -62.581508 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -164.838557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.838557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.799007 (E_RNA) where: Base-Base interactions energy: -107.632 where: short stacking energy: -54.854 Base-Backbone interact. energy: -0.000 local terms energy: -60.481562 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -150.563398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.563398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.914090 (E_RNA) where: Base-Base interactions energy: -93.460 where: short stacking energy: -44.682 Base-Backbone interact. energy: -0.000 local terms energy: -61.734571 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -144.341595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.341595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.003285 (E_RNA) where: Base-Base interactions energy: -95.628 where: short stacking energy: -39.266 Base-Backbone interact. energy: -1.372 local terms energy: -51.003472 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 3.662 (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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -137.247229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.247229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.235373 (E_RNA) where: Base-Base interactions energy: -88.211 where: short stacking energy: -41.536 Base-Backbone interact. energy: -0.273 local terms energy: -56.259223 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -7.344 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -181.734680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.734680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.099521 (E_RNA) where: Base-Base interactions energy: -118.183 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.283 local terms energy: -66.951975 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -179.807978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.807978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.051019 (E_RNA) where: Base-Base interactions energy: -114.975 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.591 local terms energy: -65.604830 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 1.243 (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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -179.091565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.091565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.606152 (E_RNA) where: Base-Base interactions energy: -115.667 where: short stacking energy: -56.868 Base-Backbone interact. energy: -0.002 local terms energy: -67.937452 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -16.537 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -166.027767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.027767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.560458 (E_RNA) where: Base-Base interactions energy: -112.772 where: short stacking energy: -50.519 Base-Backbone interact. energy: -0.001 local terms energy: -56.748575 where: bonds (distance) C4'-P energy: -6.887 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -168.847451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.847451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.697140 (E_RNA) where: Base-Base interactions energy: -108.621 where: short stacking energy: -57.192 Base-Backbone interact. energy: -0.001 local terms energy: -62.117576 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 1.850 (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: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -155.325186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.325186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.402211 (E_RNA) where: Base-Base interactions energy: -105.122 where: short stacking energy: -44.063 Base-Backbone interact. energy: -0.398 local terms energy: -53.882303 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -157.646484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.646484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.383791 (E_RNA) where: Base-Base interactions energy: -104.014 where: short stacking energy: -50.732 Base-Backbone interact. energy: -0.056 local terms energy: -58.314506 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 4.737 (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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -162.817702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.817702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.736435 (E_RNA) where: Base-Base interactions energy: -109.433 where: short stacking energy: -52.841 Base-Backbone interact. energy: -0.000 local terms energy: -54.303283 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.919 (S_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: 36 Temperature: 1.300000 Total energy: -145.713056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.713056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.896024 (E_RNA) where: Base-Base interactions energy: -91.818 where: short stacking energy: -53.185 Base-Backbone interact. energy: -0.001 local terms energy: -57.077523 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 3.183 (S_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: 36 Temperature: 1.350000 Total energy: -141.936248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.487242 (E_RNA) where: Base-Base interactions energy: -95.456 where: short stacking energy: -44.471 Base-Backbone interact. energy: 0.110 local terms energy: -52.487044 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -8.710 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -185.371234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.371234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.421756 (E_RNA) where: Base-Base interactions energy: -119.704 where: short stacking energy: -59.754 Base-Backbone interact. energy: -0.403 local terms energy: -67.510667 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -182.923650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.923650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.302936 (E_RNA) where: Base-Base interactions energy: -114.750 where: short stacking energy: -51.566 Base-Backbone interact. energy: -0.726 local terms energy: -69.426160 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -177.205863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.205863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.993397 (E_RNA) where: Base-Base interactions energy: -113.156 where: short stacking energy: -55.775 Base-Backbone interact. energy: -0.029 local terms energy: -66.808726 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 2.788 (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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -154.548828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.548828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.852866 (E_RNA) where: Base-Base interactions energy: -99.353 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.022 local terms energy: -60.597294 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 5.304 (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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -156.967053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.967053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.702877 (E_RNA) where: Base-Base interactions energy: -92.271 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.591 local terms energy: -66.840654 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 2.736 (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: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -136.847099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.847099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.603688 (E_RNA) where: Base-Base interactions energy: -95.742 where: short stacking energy: -40.972 Base-Backbone interact. energy: -0.860 local terms energy: -49.360409 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -133.370675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.370675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.969190 (E_RNA) where: Base-Base interactions energy: -78.889 where: short stacking energy: -33.234 Base-Backbone interact. energy: -0.011 local terms energy: -58.536135 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -152.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.005832 (E_RNA) where: Base-Base interactions energy: -98.419 where: short stacking energy: -34.006 Base-Backbone interact. energy: -0.026 local terms energy: -59.561930 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 5.818 (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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -126.733251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.733251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.392625 (E_RNA) where: Base-Base interactions energy: -79.720 where: short stacking energy: -41.284 Base-Backbone interact. energy: -0.094 local terms energy: -55.578622 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 8.659 (S_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: 37 Temperature: 1.350000 Total energy: -118.498400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.498400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.148136 (E_RNA) where: Base-Base interactions energy: -77.027 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.012 local terms energy: -49.108478 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -185.311044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.311044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.800809 (E_RNA) where: Base-Base interactions energy: -116.754 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.611 local terms energy: -71.191143 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 2.490 (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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -170.009444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.009444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.530712 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -58.926 Base-Backbone interact. energy: -0.000 local terms energy: -69.679214 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 2.521 (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: 38 Temperature: 1.000000 Total energy: -179.554878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.554878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.493289 (E_RNA) where: Base-Base interactions energy: -114.377 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.000 local terms energy: -67.739771 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -163.131530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.131530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.051561 (E_RNA) where: Base-Base interactions energy: -104.234 where: short stacking energy: -42.932 Base-Backbone interact. energy: -0.279 local terms energy: -62.539008 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -148.074685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.074685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.755687 (E_RNA) where: Base-Base interactions energy: -95.243 where: short stacking energy: -49.799 Base-Backbone interact. energy: -0.412 local terms energy: -60.688733 where: bonds (distance) C4'-P energy: -8.860 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -151.235721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.235721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.203129 (E_RNA) where: Base-Base interactions energy: -92.873 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.000 local terms energy: -60.329434 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 1.967 (S_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: 38 Temperature: 1.200000 Total energy: -127.081008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.081008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.727104 (E_RNA) where: Base-Base interactions energy: -87.968 where: short stacking energy: -37.944 Base-Backbone interact. energy: -1.047 local terms energy: -49.263178 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -146.692896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.692896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.623746 (E_RNA) where: Base-Base interactions energy: -89.111 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.003 local terms energy: -63.546279 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 4.931 (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: 38 Temperature: 1.300000 Total energy: -126.602457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.602457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.646834 (E_RNA) where: Base-Base interactions energy: -78.169 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.117 local terms energy: -55.360939 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -107.055887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.055887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.883799 (E_RNA) where: Base-Base interactions energy: -71.854 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.036 local terms energy: -47.993380 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 12.828 (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: 39 Temperature: 0.900000 Total energy: -185.921576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.921576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.815126 (E_RNA) where: Base-Base interactions energy: -119.169 where: short stacking energy: -58.592 Base-Backbone interact. energy: -0.002 local terms energy: -68.808654 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -181.643764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.643764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.265486 (E_RNA) where: Base-Base interactions energy: -118.815 where: short stacking energy: -55.842 Base-Backbone interact. energy: -0.611 local terms energy: -63.839767 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 1.622 (S_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: 39 Temperature: 1.000000 Total energy: -172.265571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.265571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.433735 (E_RNA) where: Base-Base interactions energy: -108.491 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.196 local terms energy: -67.672882 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -169.694491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.694491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.607746 (E_RNA) where: Base-Base interactions energy: -104.727 where: short stacking energy: -51.743 Base-Backbone interact. energy: -0.003 local terms energy: -66.651069 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -145.948645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.948645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.122796 (E_RNA) where: Base-Base interactions energy: -93.857 where: short stacking energy: -48.014 Base-Backbone interact. energy: -0.100 local terms energy: -56.447580 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -146.688098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.688098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.568974 (E_RNA) where: Base-Base interactions energy: -87.576 where: short stacking energy: -38.185 Base-Backbone interact. energy: -1.556 local terms energy: -65.436410 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 7.881 (S_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: 39 Temperature: 1.200000 Total energy: -153.112534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.112534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.741802 (E_RNA) where: Base-Base interactions energy: -93.740 where: short stacking energy: -46.514 Base-Backbone interact. energy: -0.731 local terms energy: -63.413177 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -139.960286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.960286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.555473 (E_RNA) where: Base-Base interactions energy: -102.009 where: short stacking energy: -50.876 Base-Backbone interact. energy: -0.003 local terms energy: -42.543780 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -0.120 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -117.699472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.699472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.119908 (E_RNA) where: Base-Base interactions energy: -79.236 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.403 local terms energy: -49.003755 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 10.420 (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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -101.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.851884 (E_RNA) where: Base-Base interactions energy: -71.303 where: short stacking energy: -39.222 Base-Backbone interact. energy: -0.576 local terms energy: -39.107148 where: bonds (distance) C4'-P energy: -6.870 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -0.182 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -173.940218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.940218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.287142 (E_RNA) where: Base-Base interactions energy: -109.432 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.000 local terms energy: -72.256600 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -177.442305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.442305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.320620 (E_RNA) where: Base-Base interactions energy: -109.537 where: short stacking energy: -53.081 Base-Backbone interact. energy: -0.001 local terms energy: -70.300940 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -178.817330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.817330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.991278 (E_RNA) where: Base-Base interactions energy: -111.579 where: short stacking energy: -55.495 Base-Backbone interact. energy: -0.005 local terms energy: -70.492414 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -170.663632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.663632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.065506 (E_RNA) where: Base-Base interactions energy: -110.765 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.346 local terms energy: -62.955134 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 3.402 (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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -152.090405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.090405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076052 (E_RNA) where: Base-Base interactions energy: -98.574 where: short stacking energy: -42.383 Base-Backbone interact. energy: -0.105 local terms energy: -59.400656 where: bonds (distance) C4'-P energy: -6.530 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -138.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.454591 (E_RNA) where: Base-Base interactions energy: -86.436 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.934 local terms energy: -59.233162 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -148.961668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.961668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.431955 (E_RNA) where: Base-Base interactions energy: -101.206 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.555 local terms energy: -52.671485 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -17.879 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -143.521698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.521698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.267307 (E_RNA) where: Base-Base interactions energy: -91.945 where: short stacking energy: -45.102 Base-Backbone interact. energy: -0.002 local terms energy: -59.271163 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 6.746 (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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -132.867772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.867772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.146572 (E_RNA) where: Base-Base interactions energy: -85.277 where: short stacking energy: -42.838 Base-Backbone interact. energy: -0.036 local terms energy: -55.950826 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -124.246162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.246162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.619490 (E_RNA) where: Base-Base interactions energy: -81.044 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.150 local terms energy: -53.200410 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -178.041994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.041994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.451213 (E_RNA) where: Base-Base interactions energy: -113.158 where: short stacking energy: -54.690 Base-Backbone interact. energy: -0.570 local terms energy: -65.724042 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -171.430599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.430599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.583456 (E_RNA) where: Base-Base interactions energy: -113.166 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.587 local terms energy: -60.097550 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 2.153 (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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -153.531872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.531872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.537757 (E_RNA) where: Base-Base interactions energy: -97.368 where: short stacking energy: -46.146 Base-Backbone interact. energy: -1.060 local terms energy: -57.920776 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -2.604 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -159.446047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.446047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.068421 (E_RNA) where: Base-Base interactions energy: -97.002 where: short stacking energy: -51.332 Base-Backbone interact. energy: -0.001 local terms energy: -65.065770 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -17.898 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -155.848961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.848961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.995648 (E_RNA) where: Base-Base interactions energy: -108.032 where: short stacking energy: -43.597 Base-Backbone interact. energy: -0.012 local terms energy: -54.933436 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -130.317805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.317805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.784696 (E_RNA) where: Base-Base interactions energy: -81.183 where: short stacking energy: -34.355 Base-Backbone interact. energy: -0.775 local terms energy: -56.923226 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -139.342900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.342900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.125787 (E_RNA) where: Base-Base interactions energy: -93.463 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.270 local terms energy: -53.392330 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 7.783 (S_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: 41 Temperature: 1.250000 Total energy: -135.513358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.513358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.547363 (E_RNA) where: Base-Base interactions energy: -94.262 where: short stacking energy: -35.211 Base-Backbone interact. energy: -0.239 local terms energy: -52.659410 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -126.147875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.147875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.346769 (E_RNA) where: Base-Base interactions energy: -85.802 where: short stacking energy: -43.399 Base-Backbone interact. energy: -0.151 local terms energy: -48.419544 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -1.378 tors. eta vs tors. theta energy: -11.558 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -127.010990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.010990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.597383 (E_RNA) where: Base-Base interactions energy: -80.980 where: short stacking energy: -35.167 Base-Backbone interact. energy: -0.873 local terms energy: -52.743981 where: bonds (distance) C4'-P energy: -9.259 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 7.586 (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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -176.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.251451 (E_RNA) where: Base-Base interactions energy: -108.011 where: short stacking energy: -50.755 Base-Backbone interact. energy: -0.004 local terms energy: -70.236851 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -176.147545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.147545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.921341 (E_RNA) where: Base-Base interactions energy: -117.218 where: short stacking energy: -57.500 Base-Backbone interact. energy: 0.455 local terms energy: -61.684762 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -176.143885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.143885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.126967 (E_RNA) where: Base-Base interactions energy: -114.685 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.003 local terms energy: -63.439086 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -17.905 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -150.453707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.814617 (E_RNA) where: Base-Base interactions energy: -96.935 where: short stacking energy: -47.875 Base-Backbone interact. energy: -0.013 local terms energy: -58.079318 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -167.293195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.293195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.500881 (E_RNA) where: Base-Base interactions energy: -108.035 where: short stacking energy: -54.272 Base-Backbone interact. energy: -0.613 local terms energy: -61.919543 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 3.208 (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: 42 Temperature: 1.150000 Total energy: -135.275733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.275733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.404392 (E_RNA) where: Base-Base interactions energy: -95.829 where: short stacking energy: -44.475 Base-Backbone interact. energy: -0.004 local terms energy: -44.826684 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -6.171 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -112.248366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.248366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.575503 (E_RNA) where: Base-Base interactions energy: -76.715 where: short stacking energy: -34.138 Base-Backbone interact. energy: -0.614 local terms energy: -41.245987 where: bonds (distance) C4'-P energy: -7.651 bonds (distance) P-C4' energy: -7.994 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 6.327 (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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -147.029196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.029196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.718485 (E_RNA) where: Base-Base interactions energy: -97.446 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.467 local terms energy: -54.450142 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -138.684539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.684539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.356032 (E_RNA) where: Base-Base interactions energy: -91.751 where: short stacking energy: -43.035 Base-Backbone interact. energy: -0.276 local terms energy: -55.189466 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -8.317 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -127.632412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.632412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.339824 (E_RNA) where: Base-Base interactions energy: -82.585 where: short stacking energy: -37.517 Base-Backbone interact. energy: -0.004 local terms energy: -51.866093 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -183.999162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.999162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.415435 (E_RNA) where: Base-Base interactions energy: -115.439 where: short stacking energy: -61.016 Base-Backbone interact. energy: -0.001 local terms energy: -69.975548 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -183.356759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.356759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.387332 (E_RNA) where: Base-Base interactions energy: -119.717 where: short stacking energy: -58.873 Base-Backbone interact. energy: -0.621 local terms energy: -66.426464 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 2.031 (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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -172.722381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.722381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.002738 (E_RNA) where: Base-Base interactions energy: -115.111 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.008 local terms energy: -60.471243 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -164.161190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.161190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.715761 (E_RNA) where: Base-Base interactions energy: -102.214 where: short stacking energy: -52.109 Base-Backbone interact. energy: -0.240 local terms energy: -63.614779 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -164.478891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.478891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.436756 (E_RNA) where: Base-Base interactions energy: -105.312 where: short stacking energy: -52.248 Base-Backbone interact. energy: -0.530 local terms energy: -63.413063 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -144.573487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.573487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.344244 (E_RNA) where: Base-Base interactions energy: -91.180 where: short stacking energy: -46.286 Base-Backbone interact. energy: -0.023 local terms energy: -57.141152 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 3.771 (S_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: 43 Temperature: 1.200000 Total energy: -167.306131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.306131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.535428 (E_RNA) where: Base-Base interactions energy: -113.871 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.008 local terms energy: -54.971744 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 1.229 (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: 43 Temperature: 1.250000 Total energy: -133.596700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.596700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.777273 (E_RNA) where: Base-Base interactions energy: -71.525 where: short stacking energy: -40.442 Base-Backbone interact. energy: -0.016 local terms energy: -67.237037 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 5.181 (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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -137.991064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.991064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.915357 (E_RNA) where: Base-Base interactions energy: -84.598 where: short stacking energy: -31.926 Base-Backbone interact. energy: -0.624 local terms energy: -59.693858 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -14.360 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -110.491870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.491870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.068788 (E_RNA) where: Base-Base interactions energy: -69.037 where: short stacking energy: -33.783 Base-Backbone interact. energy: -0.301 local terms energy: -47.872329 where: bonds (distance) C4'-P energy: -8.688 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -186.107178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.107178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.122009 (E_RNA) where: Base-Base interactions energy: -117.847 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.619 local terms energy: -69.656008 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -182.075783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.075783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.328816 (E_RNA) where: Base-Base interactions energy: -113.034 where: short stacking energy: -53.576 Base-Backbone interact. energy: -0.279 local terms energy: -70.496976 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 1.253 (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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -184.581475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.581475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.854297 (E_RNA) where: Base-Base interactions energy: -123.466 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.613 local terms energy: -63.940663 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -162.735692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.735692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.534712 (E_RNA) where: Base-Base interactions energy: -98.431 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.000 local terms energy: -66.103075 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -152.620575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.620575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.260235 (E_RNA) where: Base-Base interactions energy: -102.351 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.234 local terms energy: -63.249920 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -156.297079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.297079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.186223 (E_RNA) where: Base-Base interactions energy: -104.067 where: short stacking energy: -42.734 Base-Backbone interact. energy: -0.580 local terms energy: -55.538518 where: bonds (distance) C4'-P energy: -5.621 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 3.889 (S_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: 44 Temperature: 1.200000 Total energy: -144.090767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.090767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.324076 (E_RNA) where: Base-Base interactions energy: -107.734 where: short stacking energy: -53.062 Base-Backbone interact. energy: -0.037 local terms energy: -42.553103 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -8.527 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -1.470 tors. eta vs tors. theta energy: -11.394 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -140.392473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.392473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.817975 (E_RNA) where: Base-Base interactions energy: -91.665 where: short stacking energy: -42.228 Base-Backbone interact. energy: -0.001 local terms energy: -52.731774 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -109.395731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.395731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.705552 (E_RNA) where: Base-Base interactions energy: -70.633 where: short stacking energy: -34.914 Base-Backbone interact. energy: -0.349 local terms energy: -46.900478 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -136.447817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.447817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.417373 (E_RNA) where: Base-Base interactions energy: -86.402 where: short stacking energy: -33.038 Base-Backbone interact. energy: -0.042 local terms energy: -55.480883 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -183.295250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.295250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.254264 (E_RNA) where: Base-Base interactions energy: -115.105 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.000 local terms energy: -69.886877 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -178.985266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.985266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.543747 (E_RNA) where: Base-Base interactions energy: -116.864 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.923 local terms energy: -65.757395 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 4.558 (S_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: 45 Temperature: 1.000000 Total energy: -172.258376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.258376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.081969 (E_RNA) where: Base-Base interactions energy: -110.008 where: short stacking energy: -56.260 Base-Backbone interact. energy: -0.786 local terms energy: -63.672625 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -173.994037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.994037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.097896 (E_RNA) where: Base-Base interactions energy: -113.996 where: short stacking energy: -53.969 Base-Backbone interact. energy: -0.002 local terms energy: -66.968326 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -151.021723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.021723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.670735 (E_RNA) where: Base-Base interactions energy: -97.694 where: short stacking energy: -46.548 Base-Backbone interact. energy: -1.227 local terms energy: -60.834826 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -160.573168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.573168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.109653 (E_RNA) where: Base-Base interactions energy: -103.473 where: short stacking energy: -51.548 Base-Backbone interact. energy: -0.597 local terms energy: -58.660081 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -145.717603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.717603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.332980 (E_RNA) where: Base-Base interactions energy: -94.188 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.001 local terms energy: -59.813480 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -125.534913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.534913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.460235 (E_RNA) where: Base-Base interactions energy: -83.906 where: short stacking energy: -33.511 Base-Backbone interact. energy: -0.910 local terms energy: -52.643728 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 11.925 (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: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -96.028809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.028809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529218 (E_RNA) where: Base-Base interactions energy: -64.901 where: short stacking energy: -30.635 Base-Backbone interact. energy: -0.071 local terms energy: -42.107337 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -136.407285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.407285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.023007 (E_RNA) where: Base-Base interactions energy: -84.390 where: short stacking energy: -36.824 Base-Backbone interact. energy: -1.378 local terms energy: -54.255616 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -9.800 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -12.765 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -187.700084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.700084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.883055 (E_RNA) where: Base-Base interactions energy: -119.231 where: short stacking energy: -57.299 Base-Backbone interact. energy: -0.000 local terms energy: -70.947420 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 2.183 (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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -188.611847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.611847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.552365 (E_RNA) where: Base-Base interactions energy: -120.956 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.000 local terms energy: -68.609891 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -179.440747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.440747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.366702 (E_RNA) where: Base-Base interactions energy: -115.604 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.398 local terms energy: -65.363907 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 1.926 (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: 46 Temperature: 1.050000 Total energy: -171.929071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.929071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.220858 (E_RNA) where: Base-Base interactions energy: -106.983 where: short stacking energy: -54.909 Base-Backbone interact. energy: -0.001 local terms energy: -67.422493 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -170.647530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.647530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.479727 (E_RNA) where: Base-Base interactions energy: -107.297 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.001 local terms energy: -65.026196 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -159.218604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.218604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.887454 (E_RNA) where: Base-Base interactions energy: -99.958 where: short stacking energy: -50.724 Base-Backbone interact. energy: 0.027 local terms energy: -63.955924 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 4.669 (S_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: 46 Temperature: 1.200000 Total energy: -147.135333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.135333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.003266 (E_RNA) where: Base-Base interactions energy: -100.904 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.004 local terms energy: -50.095926 where: bonds (distance) C4'-P energy: -5.520 bonds (distance) P-C4' energy: -8.931 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 3.868 (S_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: 46 Temperature: 1.250000 Total energy: -128.600545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.600545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.639405 (E_RNA) where: Base-Base interactions energy: -79.984 where: short stacking energy: -37.999 Base-Backbone interact. energy: -0.058 local terms energy: -53.630568 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -125.631841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.631841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.105386 (E_RNA) where: Base-Base interactions energy: -80.853 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.012 local terms energy: -52.654202 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -72.022748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.022748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.881144 (E_RNA) where: Base-Base interactions energy: -45.798 where: short stacking energy: -20.012 Base-Backbone interact. energy: -1.088 local terms energy: -44.655808 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 18.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -191.606015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.606015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.467566 (E_RNA) where: Base-Base interactions energy: -124.841 where: short stacking energy: -59.208 Base-Backbone interact. energy: -0.001 local terms energy: -68.625771 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 1.862 (S_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: 47 Temperature: 0.950000 Total energy: -180.750635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.750635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.055205 (E_RNA) where: Base-Base interactions energy: -109.238 where: short stacking energy: -58.835 Base-Backbone interact. energy: -0.498 local terms energy: -73.319538 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -20.682 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: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -171.585265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.585265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.446415 (E_RNA) where: Base-Base interactions energy: -111.108 where: short stacking energy: -52.407 Base-Backbone interact. energy: -0.294 local terms energy: -65.121580 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -173.198781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.198781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.140821 (E_RNA) where: Base-Base interactions energy: -108.900 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.158 local terms energy: -66.484873 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 1.942 (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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -144.585921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.585921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.853706 (E_RNA) where: Base-Base interactions energy: -108.491 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.198 local terms energy: -46.877466 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -9.371 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -162.590010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.590010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.002716 (E_RNA) where: Base-Base interactions energy: -105.912 where: short stacking energy: -45.839 Base-Backbone interact. energy: -0.420 local terms energy: -59.943450 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -156.443667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.443667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.590741 (E_RNA) where: Base-Base interactions energy: -93.186 where: short stacking energy: -38.651 Base-Backbone interact. energy: -0.006 local terms energy: -68.507744 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -131.144121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.144121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.756064 (E_RNA) where: Base-Base interactions energy: -80.054 where: short stacking energy: -35.165 Base-Backbone interact. energy: 0.319 local terms energy: -57.020559 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 5.612 (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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -128.662799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.662799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.854896 (E_RNA) where: Base-Base interactions energy: -85.088 where: short stacking energy: -39.978 Base-Backbone interact. energy: -1.278 local terms energy: -46.489180 where: bonds (distance) C4'-P energy: -7.760 bonds (distance) P-C4' energy: -8.335 flat angles C4'-P-C4' energy: -7.751 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 4.192 (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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -93.910081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.910081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.679052 (E_RNA) where: Base-Base interactions energy: -52.410 where: short stacking energy: -21.915 Base-Backbone interact. energy: -0.564 local terms energy: -51.177555 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -187.076452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.076452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.416205 (E_RNA) where: Base-Base interactions energy: -117.829 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.190 local terms energy: -70.610772 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 1.340 (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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -177.917725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.917725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.016912 (E_RNA) where: Base-Base interactions energy: -114.194 where: short stacking energy: -51.366 Base-Backbone interact. energy: -0.001 local terms energy: -67.664072 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -177.894254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.894254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.660545 (E_RNA) where: Base-Base interactions energy: -113.504 where: short stacking energy: -55.472 Base-Backbone interact. energy: -0.000 local terms energy: -69.359505 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -160.079901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.079901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.192622 (E_RNA) where: Base-Base interactions energy: -98.404 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.005 local terms energy: -64.373575 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 2.113 (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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -166.207601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.207601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.045595 (E_RNA) where: Base-Base interactions energy: -105.140 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.039 local terms energy: -62.866119 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -17.819 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: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -152.857690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.857690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.586558 (E_RNA) where: Base-Base interactions energy: -96.458 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.000 local terms energy: -60.208868 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 3.729 (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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -128.326661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.326661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.970099 (E_RNA) where: Base-Base interactions energy: -86.001 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.082 local terms energy: -54.891055 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 12.643 (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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -129.786075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.786075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.374539 (E_RNA) where: Base-Base interactions energy: -79.740 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.095 local terms energy: -56.082836 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 5.588 (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: 48 Temperature: 1.300000 Total energy: -118.104446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.104446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.589502 (E_RNA) where: Base-Base interactions energy: -80.988 where: short stacking energy: -36.648 Base-Backbone interact. energy: -0.061 local terms energy: -42.999812 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -7.994 flat angles C4'-P-C4' energy: -5.252 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -116.379829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.379829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.407601 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.011 local terms energy: -53.134209 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -188.799999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.799999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.936542 (E_RNA) where: Base-Base interactions energy: -120.726 where: short stacking energy: -60.428 Base-Backbone interact. energy: -0.412 local terms energy: -70.175548 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -183.785540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.785540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.194276 (E_RNA) where: Base-Base interactions energy: -116.338 where: short stacking energy: -57.511 Base-Backbone interact. energy: -0.001 local terms energy: -69.919006 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -174.922640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.922640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.419699 (E_RNA) where: Base-Base interactions energy: -113.207 where: short stacking energy: -59.858 Base-Backbone interact. energy: -0.111 local terms energy: -64.980767 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -174.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.445665 (E_RNA) where: Base-Base interactions energy: -108.311 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.000 local terms energy: -68.484986 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -161.627674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.627674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.816105 (E_RNA) where: Base-Base interactions energy: -108.190 where: short stacking energy: -52.019 Base-Backbone interact. energy: -0.004 local terms energy: -57.622333 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -8.577 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 4.188 (S_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: 49 Temperature: 1.150000 Total energy: -157.575042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.575042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.531235 (E_RNA) where: Base-Base interactions energy: -106.212 where: short stacking energy: -47.009 Base-Backbone interact. energy: -0.108 local terms energy: -59.211538 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -8.151 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -154.634017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.634017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.291124 (E_RNA) where: Base-Base interactions energy: -100.811 where: short stacking energy: -49.879 Base-Backbone interact. energy: -0.002 local terms energy: -57.478615 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -17.016 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -131.790802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.745380 (E_RNA) where: Base-Base interactions energy: -78.058 where: short stacking energy: -37.149 Base-Backbone interact. energy: -0.065 local terms energy: -60.010369 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -131.266521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.266521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.359473 (E_RNA) where: Base-Base interactions energy: -79.373 where: short stacking energy: -35.484 Base-Backbone interact. energy: -0.002 local terms energy: -57.245485 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -111.618415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.618415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.810867 (E_RNA) where: Base-Base interactions energy: -65.976 where: short stacking energy: -31.274 Base-Backbone interact. energy: -0.065 local terms energy: -52.851024 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -9.879 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -182.805174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.805174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.836487 (E_RNA) where: Base-Base interactions energy: -118.762 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.026 local terms energy: -67.396899 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -181.849772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.849772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.660208 (E_RNA) where: Base-Base interactions energy: -113.437 where: short stacking energy: -53.713 Base-Backbone interact. energy: -0.016 local terms energy: -70.230319 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -180.436232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.436232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.004348 (E_RNA) where: Base-Base interactions energy: -115.912 where: short stacking energy: -56.746 Base-Backbone interact. energy: -0.002 local terms energy: -67.091205 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 2.568 (S_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: 50 Temperature: 1.050000 Total energy: -173.893098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.893098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.248152 (E_RNA) where: Base-Base interactions energy: -111.754 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.615 local terms energy: -63.879176 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -164.328665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.943493 (E_RNA) where: Base-Base interactions energy: -110.594 where: short stacking energy: -55.925 Base-Backbone interact. energy: -0.512 local terms energy: -59.375238 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -9.418 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -156.147038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.147038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.840894 (E_RNA) where: Base-Base interactions energy: -98.922 where: short stacking energy: -46.881 Base-Backbone interact. energy: -0.015 local terms energy: -61.989259 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -150.667409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.667409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.628580 (E_RNA) where: Base-Base interactions energy: -102.856 where: short stacking energy: -48.594 Base-Backbone interact. energy: -0.001 local terms energy: -53.771557 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 5.961 (S_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: 50 Temperature: 1.250000 Total energy: -133.472204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.472204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.732510 (E_RNA) where: Base-Base interactions energy: -82.688 where: short stacking energy: -43.023 Base-Backbone interact. energy: -0.613 local terms energy: -59.096058 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -9.828 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 8.260 (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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -130.962735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.962735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.107701 (E_RNA) where: Base-Base interactions energy: -78.346 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.062 local terms energy: -59.763913 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -116.937366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.937366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.978412 (E_RNA) where: Base-Base interactions energy: -78.584 where: short stacking energy: -29.498 Base-Backbone interact. energy: -0.003 local terms energy: -47.390915 where: bonds (distance) C4'-P energy: -7.756 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 9.041 (S_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: 0.900000 Total energy: -185.289018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.289018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.724852 (E_RNA) where: Base-Base interactions energy: -117.955 where: short stacking energy: -60.527 Base-Backbone interact. energy: -0.279 local terms energy: -69.816646 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 1.436 (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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -182.529014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.529014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.741093 (E_RNA) where: Base-Base interactions energy: -119.436 where: short stacking energy: -59.164 Base-Backbone interact. energy: -0.239 local terms energy: -65.784660 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -171.785236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.785236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.642694 (E_RNA) where: Base-Base interactions energy: -109.109 where: short stacking energy: -53.165 Base-Backbone interact. energy: -0.001 local terms energy: -65.960857 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 2.857 (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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -165.383300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.383300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.535585 (E_RNA) where: Base-Base interactions energy: -104.896 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.392 local terms energy: -65.493455 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -164.252263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.252263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.173608 (E_RNA) where: Base-Base interactions energy: -104.831 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.373 local terms energy: -60.970412 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -18.523 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -153.320446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.320446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.819612 (E_RNA) where: Base-Base interactions energy: -95.981 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.150 local terms energy: -62.821898 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -142.587381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.587381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.742451 (E_RNA) where: Base-Base interactions energy: -100.892 where: short stacking energy: -40.113 Base-Backbone interact. energy: -0.006 local terms energy: -44.844064 where: bonds (distance) C4'-P energy: -5.260 bonds (distance) P-C4' energy: -5.584 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -127.388006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.388006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.039004 (E_RNA) where: Base-Base interactions energy: -79.159 where: short stacking energy: -33.717 Base-Backbone interact. energy: -0.001 local terms energy: -56.484580 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -132.009340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.009340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.288364 (E_RNA) where: Base-Base interactions energy: -88.090 where: short stacking energy: -38.149 Base-Backbone interact. energy: 0.033 local terms energy: -52.231712 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -3.312 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -109.571636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.333372 (E_RNA) where: Base-Base interactions energy: -65.245 where: short stacking energy: -29.300 Base-Backbone interact. energy: -0.011 local terms energy: -52.078019 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -1.042 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -182.191215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.191215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.879038 (E_RNA) where: Base-Base interactions energy: -120.558 where: short stacking energy: -55.018 Base-Backbone interact. energy: -0.400 local terms energy: -64.375195 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -184.656833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.656833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.928031 (E_RNA) where: Base-Base interactions energy: -122.789 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.221 local terms energy: -66.730813 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 4.271 (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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -169.361409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.361409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.037966 (E_RNA) where: Base-Base interactions energy: -118.387 where: short stacking energy: -52.943 Base-Backbone interact. energy: -0.089 local terms energy: -57.562197 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -15.751 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -168.454799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.454799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.727742 (E_RNA) where: Base-Base interactions energy: -108.739 where: short stacking energy: -54.401 Base-Backbone interact. energy: -0.003 local terms energy: -62.441541 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -154.963352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.963352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.783529 (E_RNA) where: Base-Base interactions energy: -92.111 where: short stacking energy: -41.608 Base-Backbone interact. energy: -0.253 local terms energy: -67.420044 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -19.424 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -158.693467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.693467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.488382 (E_RNA) where: Base-Base interactions energy: -102.528 where: short stacking energy: -49.753 Base-Backbone interact. energy: -0.938 local terms energy: -59.022917 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 3.795 (S_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: 52 Temperature: 1.200000 Total energy: -157.085208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.085208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.506332 (E_RNA) where: Base-Base interactions energy: -107.336 where: short stacking energy: -48.939 Base-Backbone interact. energy: -0.652 local terms energy: -53.636298 where: bonds (distance) C4'-P energy: -9.143 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -6.080 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -120.715334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.715334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.620144 (E_RNA) where: Base-Base interactions energy: -81.953 where: short stacking energy: -43.256 Base-Backbone interact. energy: 0.818 local terms energy: -47.682077 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -4.297 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -133.800059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.800059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.346736 (E_RNA) where: Base-Base interactions energy: -91.289 where: short stacking energy: -46.615 Base-Backbone interact. energy: -0.288 local terms energy: -46.030772 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -99.676414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.676414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.891039 (E_RNA) where: Base-Base interactions energy: -76.003 where: short stacking energy: -34.361 Base-Backbone interact. energy: -0.008 local terms energy: -39.928951 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -4.952 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 13.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -188.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.057666 (E_RNA) where: Base-Base interactions energy: -122.267 where: short stacking energy: -54.622 Base-Backbone interact. energy: -0.383 local terms energy: -68.203431 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -180.773637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.773637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.944206 (E_RNA) where: Base-Base interactions energy: -118.184 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.024 local terms energy: -64.683291 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -166.034099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.034099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.132481 (E_RNA) where: Base-Base interactions energy: -104.775 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.675 local terms energy: -65.401064 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -171.393668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.393668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.770205 (E_RNA) where: Base-Base interactions energy: -107.896 where: short stacking energy: -60.501 Base-Backbone interact. energy: -0.012 local terms energy: -65.876265 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -168.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.540013 (E_RNA) where: Base-Base interactions energy: -110.496 where: short stacking energy: -52.696 Base-Backbone interact. energy: -0.000 local terms energy: -64.766545 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -152.132332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.132332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.504189 (E_RNA) where: Base-Base interactions energy: -99.987 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.000 local terms energy: -58.423472 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -9.064 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -130.995146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.403463 (E_RNA) where: Base-Base interactions energy: -82.620 where: short stacking energy: -39.480 Base-Backbone interact. energy: -0.917 local terms energy: -54.866661 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 7.408 (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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -123.148475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.148475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.611580 (E_RNA) where: Base-Base interactions energy: -81.422 where: short stacking energy: -36.788 Base-Backbone interact. energy: -0.334 local terms energy: -48.855494 where: bonds (distance) C4'-P energy: -8.361 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -107.247745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.247745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.151842 (E_RNA) where: Base-Base interactions energy: -63.812 where: short stacking energy: -34.620 Base-Backbone interact. energy: -0.269 local terms energy: -52.070736 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -11.104 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -102.878939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.878939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.016324 (E_RNA) where: Base-Base interactions energy: -76.491 where: short stacking energy: -33.586 Base-Backbone interact. energy: 1.704 local terms energy: -37.229927 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -9.290 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -2.126 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -180.352486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.352486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.122640 (E_RNA) where: Base-Base interactions energy: -119.324 where: short stacking energy: -56.902 Base-Backbone interact. energy: -0.000 local terms energy: -64.128416 where: bonds (distance) C4'-P energy: -5.988 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -184.070785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.070785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.103510 (E_RNA) where: Base-Base interactions energy: -114.418 where: short stacking energy: -53.107 Base-Backbone interact. energy: -0.000 local terms energy: -70.684953 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -175.765692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.765692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.269273 (E_RNA) where: Base-Base interactions energy: -110.586 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.008 local terms energy: -69.382907 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -159.724926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.724926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.353001 (E_RNA) where: Base-Base interactions energy: -108.356 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.001 local terms energy: -54.215976 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -162.720893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.720893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.006659 (E_RNA) where: Base-Base interactions energy: -110.382 where: short stacking energy: -41.172 Base-Backbone interact. energy: -0.139 local terms energy: -56.485893 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 4.286 (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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -158.920263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.920263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.902915 (E_RNA) where: Base-Base interactions energy: -99.553 where: short stacking energy: -50.691 Base-Backbone interact. energy: -0.000 local terms energy: -61.890073 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -139.077618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.077618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.963780 (E_RNA) where: Base-Base interactions energy: -89.080 where: short stacking energy: -45.336 Base-Backbone interact. energy: -0.650 local terms energy: -55.624039 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -151.220476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.220476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.202133 (E_RNA) where: Base-Base interactions energy: -101.944 where: short stacking energy: -50.108 Base-Backbone interact. energy: -0.012 local terms energy: -57.246828 where: bonds (distance) C4'-P energy: -6.750 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -16.895 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -122.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.275248 (E_RNA) where: Base-Base interactions energy: -82.505 where: short stacking energy: -28.362 Base-Backbone interact. energy: -0.524 local terms energy: -46.246719 where: bonds (distance) C4'-P energy: -7.161 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -9.237 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: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -108.629380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.629380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.570175 (E_RNA) where: Base-Base interactions energy: -64.033 where: short stacking energy: -33.505 Base-Backbone interact. energy: -1.134 local terms energy: -51.403285 where: bonds (distance) C4'-P energy: -7.305 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -7.909 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -171.476409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.476409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.899876 (E_RNA) where: Base-Base interactions energy: -108.561 where: short stacking energy: -49.796 Base-Backbone interact. energy: -0.157 local terms energy: -71.140534 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -181.430257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.430257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.614856 (E_RNA) where: Base-Base interactions energy: -117.635 where: short stacking energy: -57.111 Base-Backbone interact. energy: -0.786 local terms energy: -64.193837 where: bonds (distance) C4'-P energy: -9.305 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 1.185 (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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -167.528111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.528111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.234807 (E_RNA) where: Base-Base interactions energy: -106.881 where: short stacking energy: -48.883 Base-Backbone interact. energy: -1.095 local terms energy: -65.258620 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 5.707 (S_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: 55 Temperature: 1.050000 Total energy: -171.292177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.292177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.299675 (E_RNA) where: Base-Base interactions energy: -106.874 where: short stacking energy: -52.477 Base-Backbone interact. energy: -0.003 local terms energy: -65.497854 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -157.327854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.327854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.631725 (E_RNA) where: Base-Base interactions energy: -98.793 where: short stacking energy: -44.422 Base-Backbone interact. energy: -0.001 local terms energy: -62.011791 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -162.866162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.866162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.673986 (E_RNA) where: Base-Base interactions energy: -101.705 where: short stacking energy: -49.953 Base-Backbone interact. energy: -0.630 local terms energy: -62.788589 where: bonds (distance) C4'-P energy: -6.398 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -160.316695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.316695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.595740 (E_RNA) where: Base-Base interactions energy: -98.660 where: short stacking energy: -49.545 Base-Backbone interact. energy: -0.303 local terms energy: -63.922056 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -143.016725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.016725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.740132 (E_RNA) where: Base-Base interactions energy: -92.698 where: short stacking energy: -44.759 Base-Backbone interact. energy: -0.094 local terms energy: -55.407532 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -121.677626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.677626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.743173 (E_RNA) where: Base-Base interactions energy: -75.869 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.016 local terms energy: -60.829556 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -124.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.782674 (E_RNA) where: Base-Base interactions energy: -86.658 where: short stacking energy: -37.999 Base-Backbone interact. energy: -0.309 local terms energy: -49.828700 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 11.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -181.926234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.926234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.910326 (E_RNA) where: Base-Base interactions energy: -115.209 where: short stacking energy: -52.879 Base-Backbone interact. energy: -0.002 local terms energy: -67.699778 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -19.206 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -179.267784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.267784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.150993 (E_RNA) where: Base-Base interactions energy: -115.874 where: short stacking energy: -50.672 Base-Backbone interact. energy: -1.169 local terms energy: -66.107824 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 3.883 (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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -168.803650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.803650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.285180 (E_RNA) where: Base-Base interactions energy: -108.044 where: short stacking energy: -46.544 Base-Backbone interact. energy: -0.000 local terms energy: -65.634091 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -171.060179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.060179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.919850 (E_RNA) where: Base-Base interactions energy: -104.127 where: short stacking energy: -54.080 Base-Backbone interact. energy: -0.007 local terms energy: -69.327998 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 1.860 (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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -171.507519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.507519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.453537 (E_RNA) where: Base-Base interactions energy: -108.579 where: short stacking energy: -58.268 Base-Backbone interact. energy: -0.000 local terms energy: -63.875218 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -144.329673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.329673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.650009 (E_RNA) where: Base-Base interactions energy: -86.631 where: short stacking energy: -40.106 Base-Backbone interact. energy: -0.001 local terms energy: -61.502865 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -159.213876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.213876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713175 (E_RNA) where: Base-Base interactions energy: -100.612 where: short stacking energy: -51.226 Base-Backbone interact. energy: -0.002 local terms energy: -60.099106 where: bonds (distance) C4'-P energy: -3.304 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -18.158 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -143.748838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.748838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.261595 (E_RNA) where: Base-Base interactions energy: -92.759 where: short stacking energy: -45.628 Base-Backbone interact. energy: -0.008 local terms energy: -54.517410 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -129.672149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.672149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.173756 (E_RNA) where: Base-Base interactions energy: -78.586 where: short stacking energy: -35.739 Base-Backbone interact. energy: -0.011 local terms energy: -56.723076 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -134.342361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.342361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.114012 (E_RNA) where: Base-Base interactions energy: -83.247 where: short stacking energy: -45.670 Base-Backbone interact. energy: -0.020 local terms energy: -59.407584 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -190.013057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.013057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.860759 (E_RNA) where: Base-Base interactions energy: -121.206 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.280 local terms energy: -70.374811 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -20.293 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: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -177.322188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.322188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.463791 (E_RNA) where: Base-Base interactions energy: -120.812 where: short stacking energy: -58.000 Base-Backbone interact. energy: -0.008 local terms energy: -60.576642 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -175.865265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.865265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.334872 (E_RNA) where: Base-Base interactions energy: -112.867 where: short stacking energy: -54.833 Base-Backbone interact. energy: -0.055 local terms energy: -64.412766 where: bonds (distance) C4'-P energy: -8.738 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 1.470 (S_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: 57 Temperature: 1.050000 Total energy: -174.287551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.287551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.996588 (E_RNA) where: Base-Base interactions energy: -108.689 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.589 local terms energy: -66.912202 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -171.087313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.087313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.979147 (E_RNA) where: Base-Base interactions energy: -103.374 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.001 local terms energy: -68.700051 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -166.769636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.769636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.259282 (E_RNA) where: Base-Base interactions energy: -107.282 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.000 local terms energy: -62.722786 where: bonds (distance) C4'-P energy: -6.745 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -135.312652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.312652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.701524 (E_RNA) where: Base-Base interactions energy: -77.363 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.051 local terms energy: -61.287769 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -14.599 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -141.547619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.547619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.848381 (E_RNA) where: Base-Base interactions energy: -87.394 where: short stacking energy: -41.810 Base-Backbone interact. energy: -0.003 local terms energy: -60.759376 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -150.213842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.213842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.227363 (E_RNA) where: Base-Base interactions energy: -103.252 where: short stacking energy: -44.746 Base-Backbone interact. energy: -0.365 local terms energy: -52.610611 where: bonds (distance) C4'-P energy: -6.278 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -17.210 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: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -143.665339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.665339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.661902 (E_RNA) where: Base-Base interactions energy: -97.164 where: short stacking energy: -44.597 Base-Backbone interact. energy: -0.094 local terms energy: -57.903453 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -173.099593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.099593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.507512 (E_RNA) where: Base-Base interactions energy: -115.563 where: short stacking energy: -53.240 Base-Backbone interact. energy: -0.211 local terms energy: -61.466137 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -185.119913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.119913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.448631 (E_RNA) where: Base-Base interactions energy: -109.475 where: short stacking energy: -56.358 Base-Backbone interact. energy: -0.244 local terms energy: -76.766945 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 1.329 (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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -171.203813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.203813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.051043 (E_RNA) where: Base-Base interactions energy: -108.512 where: short stacking energy: -47.697 Base-Backbone interact. energy: -0.167 local terms energy: -65.371592 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 2.847 (S_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: 58 Temperature: 1.050000 Total energy: -164.757036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.757036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.829849 (E_RNA) where: Base-Base interactions energy: -98.628 where: short stacking energy: -46.343 Base-Backbone interact. energy: -0.702 local terms energy: -70.184383 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -164.749642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.622711 (E_RNA) where: Base-Base interactions energy: -110.512 where: short stacking energy: -50.156 Base-Backbone interact. energy: -0.022 local terms energy: -57.757055 where: bonds (distance) C4'-P energy: -7.786 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -173.097673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.097673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.509346 (E_RNA) where: Base-Base interactions energy: -105.915 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.293 local terms energy: -68.302152 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 1.412 (S_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: 58 Temperature: 1.200000 Total energy: -161.865459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.865459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.469172 (E_RNA) where: Base-Base interactions energy: -102.783 where: short stacking energy: -55.383 Base-Backbone interact. energy: -0.001 local terms energy: -62.768245 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -126.203270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.203270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.039068 (E_RNA) where: Base-Base interactions energy: -84.645 where: short stacking energy: -32.833 Base-Backbone interact. energy: -1.260 local terms energy: -51.133587 where: bonds (distance) C4'-P energy: -7.980 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -152.413974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.413974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.551743 (E_RNA) where: Base-Base interactions energy: -99.634 where: short stacking energy: -48.250 Base-Backbone interact. energy: -0.330 local terms energy: -59.532173 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -126.685071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.685071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.657567 (E_RNA) where: Base-Base interactions energy: -77.639 where: short stacking energy: -40.336 Base-Backbone interact. energy: -0.382 local terms energy: -53.900013 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -176.657051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.026328 (E_RNA) where: Base-Base interactions energy: -113.265 where: short stacking energy: -58.827 Base-Backbone interact. energy: -0.008 local terms energy: -69.273866 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -179.387329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.387329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.677120 (E_RNA) where: Base-Base interactions energy: -118.123 where: short stacking energy: -52.582 Base-Backbone interact. energy: -0.077 local terms energy: -64.476831 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 3.290 (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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -174.728771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.728771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.249797 (E_RNA) where: Base-Base interactions energy: -110.374 where: short stacking energy: -52.483 Base-Backbone interact. energy: -0.618 local terms energy: -65.869999 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -169.427823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.427823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.370276 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -52.932 Base-Backbone interact. energy: -0.118 local terms energy: -62.760791 where: bonds (distance) C4'-P energy: -7.239 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -160.591723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.591723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.889227 (E_RNA) where: Base-Base interactions energy: -98.951 where: short stacking energy: -44.517 Base-Backbone interact. energy: -0.787 local terms energy: -64.321915 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 3.298 (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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -147.779952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.779952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.595776 (E_RNA) where: Base-Base interactions energy: -95.145 where: short stacking energy: -39.882 Base-Backbone interact. energy: -0.389 local terms energy: -57.405614 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -131.805649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.805649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.243326 (E_RNA) where: Base-Base interactions energy: -83.325 where: short stacking energy: -33.781 Base-Backbone interact. energy: -0.355 local terms energy: -56.563591 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -3.273 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 8.438 (S_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: 59 Temperature: 1.250000 Total energy: -129.179358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.179358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.795176 (E_RNA) where: Base-Base interactions energy: -85.253 where: short stacking energy: -42.804 Base-Backbone interact. energy: 1.675 local terms energy: -53.443718 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -1.090 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 7.616 (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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -122.094709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.094709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.040002 (E_RNA) where: Base-Base interactions energy: -84.389 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.213 local terms energy: -46.998998 where: bonds (distance) C4'-P energy: -4.014 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -105.042064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.042064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.836275 (E_RNA) where: Base-Base interactions energy: -68.589 where: short stacking energy: -28.835 Base-Backbone interact. energy: -0.098 local terms energy: -46.274498 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -3.812 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -184.750595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.750595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.531187 (E_RNA) where: Base-Base interactions energy: -116.873 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.001 local terms energy: -69.801857 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 1.781 (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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -178.524208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.524208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.619534 (E_RNA) where: Base-Base interactions energy: -114.485 where: short stacking energy: -47.954 Base-Backbone interact. energy: -0.001 local terms energy: -68.246021 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 4.095 (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: 60 Temperature: 1.000000 Total energy: -180.637568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.637568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.551341 (E_RNA) where: Base-Base interactions energy: -116.047 where: short stacking energy: -55.834 Base-Backbone interact. energy: -0.001 local terms energy: -68.763404 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 2.914 (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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -170.182244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.182244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.655907 (E_RNA) where: Base-Base interactions energy: -109.406 where: short stacking energy: -56.829 Base-Backbone interact. energy: -0.601 local terms energy: -62.775879 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 2.474 (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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -169.915107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.915107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.447296 (E_RNA) where: Base-Base interactions energy: -113.743 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.212 local terms energy: -61.430475 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -164.901174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.901174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.517755 (E_RNA) where: Base-Base interactions energy: -105.290 where: short stacking energy: -50.743 Base-Backbone interact. energy: -0.000 local terms energy: -62.005992 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -137.724697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.724697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.432750 (E_RNA) where: Base-Base interactions energy: -87.144 where: short stacking energy: -41.922 Base-Backbone interact. energy: -0.082 local terms energy: -55.206939 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -2.285 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 4.708 (S_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: 1.250000 Total energy: -152.526551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.526551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.537453 (E_RNA) where: Base-Base interactions energy: -91.126 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.000 local terms energy: -64.123804 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -138.257509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.257509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.309895 (E_RNA) where: Base-Base interactions energy: -86.440 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.001 local terms energy: -59.323777 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -120.321687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.321687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.732886 (E_RNA) where: Base-Base interactions energy: -76.105 where: short stacking energy: -36.915 Base-Backbone interact. energy: -0.011 local terms energy: -52.612237 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -9.050 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -186.381173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.381173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.704509 (E_RNA) where: Base-Base interactions energy: -120.631 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.002 local terms energy: -67.968019 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -172.944782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.944782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.995098 (E_RNA) where: Base-Base interactions energy: -108.879 where: short stacking energy: -51.247 Base-Backbone interact. energy: -0.588 local terms energy: -65.528074 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 2.050 (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: 61 Temperature: 1.000000 Total energy: -180.429415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.429415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.692712 (E_RNA) where: Base-Base interactions energy: -113.339 where: short stacking energy: -54.160 Base-Backbone interact. energy: -0.013 local terms energy: -68.341059 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -19.251 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -181.428717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.428717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.791468 (E_RNA) where: Base-Base interactions energy: -112.493 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.788 local terms energy: -69.510793 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -158.194502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.194502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.413176 (E_RNA) where: Base-Base interactions energy: -95.525 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.000 local terms energy: -65.890127 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -151.991006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.991006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.352185 (E_RNA) where: Base-Base interactions energy: -92.143 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.075 local terms energy: -65.518342 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -155.619381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.619381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.315263 (E_RNA) where: Base-Base interactions energy: -101.710 where: short stacking energy: -50.229 Base-Backbone interact. energy: -0.001 local terms energy: -55.810213 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 1.696 (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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -135.759590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.759590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.245067 (E_RNA) where: Base-Base interactions energy: -77.039 where: short stacking energy: -34.763 Base-Backbone interact. energy: -0.262 local terms energy: -65.646054 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -126.925187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.925187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.050692 (E_RNA) where: Base-Base interactions energy: -91.895 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.087 local terms energy: -41.645904 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -6.675 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -131.596968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.596968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.311698 (E_RNA) where: Base-Base interactions energy: -85.100 where: short stacking energy: -44.379 Base-Backbone interact. energy: -0.072 local terms energy: -50.792569 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -175.795470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.795470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.944139 (E_RNA) where: Base-Base interactions energy: -111.170 where: short stacking energy: -56.251 Base-Backbone interact. energy: -0.000 local terms energy: -66.778998 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 2.149 (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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -177.810411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.810411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.409678 (E_RNA) where: Base-Base interactions energy: -111.710 where: short stacking energy: -57.658 Base-Backbone interact. energy: -0.003 local terms energy: -67.696375 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 1.599 (S_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: 62 Temperature: 1.000000 Total energy: -175.621617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.621617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.916712 (E_RNA) where: Base-Base interactions energy: -108.798 where: short stacking energy: -50.528 Base-Backbone interact. energy: -0.727 local terms energy: -69.064538 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 1.295 (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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -169.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.308494 (E_RNA) where: Base-Base interactions energy: -105.159 where: short stacking energy: -52.591 Base-Backbone interact. energy: -0.005 local terms energy: -67.143915 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 2.579 (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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -142.150504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.150504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.414908 (E_RNA) where: Base-Base interactions energy: -92.845 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.125 local terms energy: -59.444552 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 10.264 (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: 62 Temperature: 1.150000 Total energy: -150.039625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.039625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.260604 (E_RNA) where: Base-Base interactions energy: -96.544 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.085 local terms energy: -56.631539 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 3.221 (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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -165.677427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.677427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.392610 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -52.290 Base-Backbone interact. energy: -0.007 local terms energy: -64.052576 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 2.715 (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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -119.651026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.651026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.809240 (E_RNA) where: Base-Base interactions energy: -70.626 where: short stacking energy: -31.773 Base-Backbone interact. energy: -0.456 local terms energy: -55.974366 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -112.509453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.509453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.909713 (E_RNA) where: Base-Base interactions energy: -73.137 where: short stacking energy: -25.270 Base-Backbone interact. energy: -0.124 local terms energy: -49.031534 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -9.220 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -130.259489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.259489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.449288 (E_RNA) where: Base-Base interactions energy: -82.796 where: short stacking energy: -34.971 Base-Backbone interact. energy: -0.508 local terms energy: -52.144608 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -7.343 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 5.190 (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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -181.207604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.207604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.326790 (E_RNA) where: Base-Base interactions energy: -116.332 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.002 local terms energy: -68.992515 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 4.119 (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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -177.864829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.864829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.093185 (E_RNA) where: Base-Base interactions energy: -113.454 where: short stacking energy: -50.544 Base-Backbone interact. energy: -0.665 local terms energy: -67.974480 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -173.738278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.738278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.075142 (E_RNA) where: Base-Base interactions energy: -112.387 where: short stacking energy: -53.861 Base-Backbone interact. energy: -0.000 local terms energy: -63.687881 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 2.337 (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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -171.592422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.592422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.087242 (E_RNA) where: Base-Base interactions energy: -105.750 where: short stacking energy: -50.712 Base-Backbone interact. energy: -0.001 local terms energy: -67.548435 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -165.806311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.806311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.724557 (E_RNA) where: Base-Base interactions energy: -109.025 where: short stacking energy: -44.974 Base-Backbone interact. energy: -0.001 local terms energy: -63.780350 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -167.208765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.208765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.659775 (E_RNA) where: Base-Base interactions energy: -107.667 where: short stacking energy: -56.787 Base-Backbone interact. energy: -0.144 local terms energy: -64.848613 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -156.530346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.530346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.587684 (E_RNA) where: Base-Base interactions energy: -98.180 where: short stacking energy: -44.253 Base-Backbone interact. energy: -0.227 local terms energy: -62.181033 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -133.729883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.729883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.130691 (E_RNA) where: Base-Base interactions energy: -84.802 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.004 local terms energy: -53.566800 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -9.971 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -130.804841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.804841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.541245 (E_RNA) where: Base-Base interactions energy: -76.541 where: short stacking energy: -29.081 Base-Backbone interact. energy: -0.048 local terms energy: -61.952217 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -13.578 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: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -118.547420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.547420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.399951 (E_RNA) where: Base-Base interactions energy: -74.280 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.209 local terms energy: -48.911291 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -8.735 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -188.170459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.170459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.923087 (E_RNA) where: Base-Base interactions energy: -119.773 where: short stacking energy: -59.896 Base-Backbone interact. energy: -0.000 local terms energy: -70.820716 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -183.368282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.368282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.577897 (E_RNA) where: Base-Base interactions energy: -118.126 where: short stacking energy: -58.837 Base-Backbone interact. energy: -0.000 local terms energy: -66.763348 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -179.405323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.405323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.354541 (E_RNA) where: Base-Base interactions energy: -112.512 where: short stacking energy: -56.437 Base-Backbone interact. energy: -0.702 local terms energy: -68.140362 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -162.907294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.907294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.025559 (E_RNA) where: Base-Base interactions energy: -106.805 where: short stacking energy: -49.998 Base-Backbone interact. energy: -0.101 local terms energy: -61.244202 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 5.118 (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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -170.404712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.404712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.932020 (E_RNA) where: Base-Base interactions energy: -113.023 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.642 local terms energy: -60.266904 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 3.527 (S_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: 64 Temperature: 1.150000 Total energy: -146.715074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.715074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.058787 (E_RNA) where: Base-Base interactions energy: -101.679 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.367 local terms energy: -54.501311 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -154.579472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.579472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.405610 (E_RNA) where: Base-Base interactions energy: -100.607 where: short stacking energy: -42.041 Base-Backbone interact. energy: -0.062 local terms energy: -63.266422 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -129.490072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.490072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.782601 (E_RNA) where: Base-Base interactions energy: -82.912 where: short stacking energy: -42.431 Base-Backbone interact. energy: -0.286 local terms energy: -53.605839 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 5.293 (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: 64 Temperature: 1.300000 Total energy: -113.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.197990 (E_RNA) where: Base-Base interactions energy: -81.677 where: short stacking energy: -33.634 Base-Backbone interact. energy: -0.032 local terms energy: -39.488643 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -9.600 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -7.426 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -113.321483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.321483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.982399 (E_RNA) where: Base-Base interactions energy: -77.650 where: short stacking energy: -33.049 Base-Backbone interact. energy: -0.017 local terms energy: -43.315512 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -4.317 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -12.066 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -181.849885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.849885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.103431 (E_RNA) where: Base-Base interactions energy: -112.261 where: short stacking energy: -56.303 Base-Backbone interact. energy: -0.000 local terms energy: -70.842319 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -181.204123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.204123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.643631 (E_RNA) where: Base-Base interactions energy: -113.344 where: short stacking energy: -58.923 Base-Backbone interact. energy: -0.787 local terms energy: -68.926445 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 1.440 (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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -181.133059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.133059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.380010 (E_RNA) where: Base-Base interactions energy: -117.579 where: short stacking energy: -55.091 Base-Backbone interact. energy: -0.011 local terms energy: -65.843870 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -167.692222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.692222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.041196 (E_RNA) where: Base-Base interactions energy: -105.116 where: short stacking energy: -52.748 Base-Backbone interact. energy: -0.415 local terms energy: -65.247769 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 2.349 (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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -164.647021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.647021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.373888 (E_RNA) where: Base-Base interactions energy: -101.494 where: short stacking energy: -56.572 Base-Backbone interact. energy: -0.591 local terms energy: -64.393509 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -154.867106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.867106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.716153 (E_RNA) where: Base-Base interactions energy: -101.674 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.015 local terms energy: -60.066376 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -149.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.537372 (E_RNA) where: Base-Base interactions energy: -95.707 where: short stacking energy: -44.116 Base-Backbone interact. energy: -1.032 local terms energy: -56.798564 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -14.132 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -146.573360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.573360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.992649 (E_RNA) where: Base-Base interactions energy: -98.818 where: short stacking energy: -51.248 Base-Backbone interact. energy: -0.397 local terms energy: -50.777830 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -14.006 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -130.660051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.660051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.140090 (E_RNA) where: Base-Base interactions energy: -87.217 where: short stacking energy: -33.141 Base-Backbone interact. energy: -0.080 local terms energy: -50.052153 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -5.545 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -134.172795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.172795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.155860 (E_RNA) where: Base-Base interactions energy: -90.459 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.009 local terms energy: -51.662073 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -4.639 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -178.736697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.736697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.958095 (E_RNA) where: Base-Base interactions energy: -114.173 where: short stacking energy: -60.541 Base-Backbone interact. energy: -0.000 local terms energy: -67.717651 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -172.502815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.502815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.648072 (E_RNA) where: Base-Base interactions energy: -112.280 where: short stacking energy: -49.988 Base-Backbone interact. energy: -0.240 local terms energy: -61.905534 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -152.129627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.129627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.532470 (E_RNA) where: Base-Base interactions energy: -95.218 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.178 local terms energy: -64.562194 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -167.710318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.710318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.272406 (E_RNA) where: Base-Base interactions energy: -104.235 where: short stacking energy: -43.596 Base-Backbone interact. energy: -0.611 local terms energy: -67.426532 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 4.562 (S_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: 66 Temperature: 1.100000 Total energy: -178.472726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.472726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.383833 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -52.998 Base-Backbone interact. energy: -0.221 local terms energy: -64.433327 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 1.911 (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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -141.004150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.004150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.315817 (E_RNA) where: Base-Base interactions energy: -92.778 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.440 local terms energy: -51.858508 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -2.722 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -141.998689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.998689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.891812 (E_RNA) where: Base-Base interactions energy: -96.541 where: short stacking energy: -53.089 Base-Backbone interact. energy: -0.183 local terms energy: -54.291094 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -10.102 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 8.893 (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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -140.860374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.860374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.738251 (E_RNA) where: Base-Base interactions energy: -95.770 where: short stacking energy: -40.349 Base-Backbone interact. energy: -0.044 local terms energy: -50.924716 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -139.465805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.465805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.475870 (E_RNA) where: Base-Base interactions energy: -94.303 where: short stacking energy: -43.500 Base-Backbone interact. energy: -0.035 local terms energy: -50.809110 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -140.254612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.254612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.280095 (E_RNA) where: Base-Base interactions energy: -90.005 where: short stacking energy: -45.817 Base-Backbone interact. energy: -0.137 local terms energy: -56.304715 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -10.268 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -177.907979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.907979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.425588 (E_RNA) where: Base-Base interactions energy: -113.385 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.406 local terms energy: -66.634303 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -177.358715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.358715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.243331 (E_RNA) where: Base-Base interactions energy: -115.344 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.007 local terms energy: -65.019949 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -180.666750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.666750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.191734 (E_RNA) where: Base-Base interactions energy: -112.302 where: short stacking energy: -57.415 Base-Backbone interact. energy: -0.009 local terms energy: -70.752298 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -168.634212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.634212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.462350 (E_RNA) where: Base-Base interactions energy: -109.727 where: short stacking energy: -49.115 Base-Backbone interact. energy: 0.071 local terms energy: -62.626245 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 2.828 (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: 67 Temperature: 1.100000 Total energy: -166.208385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.208385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.366124 (E_RNA) where: Base-Base interactions energy: -107.964 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.293 local terms energy: -61.122357 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -9.121 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 3.158 (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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -151.241152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.241152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.754787 (E_RNA) where: Base-Base interactions energy: -97.089 where: short stacking energy: -40.758 Base-Backbone interact. energy: 0.284 local terms energy: -55.949796 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -150.829224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.136544 (E_RNA) where: Base-Base interactions energy: -100.462 where: short stacking energy: -41.281 Base-Backbone interact. energy: -0.095 local terms energy: -54.579927 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 4.307 (S_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: 67 Temperature: 1.250000 Total energy: -135.353839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.353839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.923808 (E_RNA) where: Base-Base interactions energy: -81.851 where: short stacking energy: -29.545 Base-Backbone interact. energy: -0.004 local terms energy: -59.068698 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 5.570 (S_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: 67 Temperature: 1.300000 Total energy: -133.715071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.715071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.994215 (E_RNA) where: Base-Base interactions energy: -92.798 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.397 local terms energy: -48.444492 where: bonds (distance) C4'-P energy: -5.238 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -124.984152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.984152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.905705 (E_RNA) where: Base-Base interactions energy: -85.789 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.217 local terms energy: -47.899713 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -6.483 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 8.922 (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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -179.703550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.703550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.392967 (E_RNA) where: Base-Base interactions energy: -110.456 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.000 local terms energy: -70.937301 where: bonds (distance) C4'-P energy: -8.414 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -20.679 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: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -185.402202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.402202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.534740 (E_RNA) where: Base-Base interactions energy: -113.153 where: short stacking energy: -53.573 Base-Backbone interact. energy: -0.001 local terms energy: -73.517164 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -178.416505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.416505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.715097 (E_RNA) where: Base-Base interactions energy: -121.631 where: short stacking energy: -55.460 Base-Backbone interact. energy: -0.157 local terms energy: -62.927747 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -170.247550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.247550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.116244 (E_RNA) where: Base-Base interactions energy: -108.788 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.477 local terms energy: -66.921972 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -143.279585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.279585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.314198 (E_RNA) where: Base-Base interactions energy: -92.923 where: short stacking energy: -34.886 Base-Backbone interact. energy: -1.210 local terms energy: -58.181652 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -8.701 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -152.926430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.926430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.905285 (E_RNA) where: Base-Base interactions energy: -96.093 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.255 local terms energy: -61.668842 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -135.759321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.759321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481553 (E_RNA) where: Base-Base interactions energy: -90.483 where: short stacking energy: -42.042 Base-Backbone interact. energy: -0.160 local terms energy: -55.938963 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -126.991030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.991030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.024983 (E_RNA) where: Base-Base interactions energy: -82.034 where: short stacking energy: -33.475 Base-Backbone interact. energy: -0.024 local terms energy: -53.275157 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 8.034 (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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -118.354295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.354295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.045696 (E_RNA) where: Base-Base interactions energy: -76.207 where: short stacking energy: -31.273 Base-Backbone interact. energy: -0.405 local terms energy: -54.449768 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -134.237757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.237757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.024077 (E_RNA) where: Base-Base interactions energy: -81.171 where: short stacking energy: -39.366 Base-Backbone interact. energy: -0.014 local terms energy: -59.839180 where: bonds (distance) C4'-P energy: -6.878 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -14.465 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -175.599986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.599986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.730618 (E_RNA) where: Base-Base interactions energy: -113.030 where: short stacking energy: -54.452 Base-Backbone interact. energy: -0.000 local terms energy: -63.700044 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -18.883 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -185.908042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.908042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.656970 (E_RNA) where: Base-Base interactions energy: -123.563 where: short stacking energy: -60.679 Base-Backbone interact. energy: -0.003 local terms energy: -64.090501 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 1.749 (S_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: 69 Temperature: 1.000000 Total energy: -180.181727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.765818 (E_RNA) where: Base-Base interactions energy: -118.731 where: short stacking energy: -63.792 Base-Backbone interact. energy: -0.000 local terms energy: -63.900523 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -151.088123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.088123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.911485 (E_RNA) where: Base-Base interactions energy: -99.527 where: short stacking energy: -43.192 Base-Backbone interact. energy: -0.637 local terms energy: -59.844701 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -162.721531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.721531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.265772 (E_RNA) where: Base-Base interactions energy: -108.009 where: short stacking energy: -56.225 Base-Backbone interact. energy: -0.002 local terms energy: -57.254544 where: bonds (distance) C4'-P energy: -5.363 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -18.751 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: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -158.524429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.524429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.594852 (E_RNA) where: Base-Base interactions energy: -99.501 where: short stacking energy: -51.962 Base-Backbone interact. energy: -0.000 local terms energy: -63.113333 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -141.026478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.026478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.336592 (E_RNA) where: Base-Base interactions energy: -94.247 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.005 local terms energy: -56.031820 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -10.505 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -111.234503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.234503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.821588 (E_RNA) where: Base-Base interactions energy: -67.624 where: short stacking energy: -24.174 Base-Backbone interact. energy: -0.017 local terms energy: -52.788266 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -122.447921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.447921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.981732 (E_RNA) where: Base-Base interactions energy: -77.495 where: short stacking energy: -31.539 Base-Backbone interact. energy: -0.007 local terms energy: -54.766699 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -132.669523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.669523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.992398 (E_RNA) where: Base-Base interactions energy: -84.383 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.079 local terms energy: -55.530423 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 7.323 (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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -187.019011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.019011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.666948 (E_RNA) where: Base-Base interactions energy: -120.380 where: short stacking energy: -58.817 Base-Backbone interact. energy: -0.010 local terms energy: -68.276640 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -170.854841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.854841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.078702 (E_RNA) where: Base-Base interactions energy: -110.373 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.003 local terms energy: -62.701890 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -10.698 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -141.460063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.460063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.260228 (E_RNA) where: Base-Base interactions energy: -92.677 where: short stacking energy: -40.591 Base-Backbone interact. energy: -0.177 local terms energy: -55.980372 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -179.228019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.228019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.899731 (E_RNA) where: Base-Base interactions energy: -118.087 where: short stacking energy: -56.963 Base-Backbone interact. energy: -0.407 local terms energy: -62.903839 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 1.672 (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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -159.708574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.708574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.294799 (E_RNA) where: Base-Base interactions energy: -101.100 where: short stacking energy: -46.928 Base-Backbone interact. energy: -0.000 local terms energy: -62.233416 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -155.667913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.667913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.004926 (E_RNA) where: Base-Base interactions energy: -104.949 where: short stacking energy: -47.729 Base-Backbone interact. energy: -0.001 local terms energy: -55.054230 where: bonds (distance) C4'-P energy: -9.232 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -152.568445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.568445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.249514 (E_RNA) where: Base-Base interactions energy: -93.725 where: short stacking energy: -51.081 Base-Backbone interact. energy: -0.000 local terms energy: -64.574960 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -101.316612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.316612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.781545 (E_RNA) where: Base-Base interactions energy: -64.972 where: short stacking energy: -21.380 Base-Backbone interact. energy: 2.907 local terms energy: -52.716962 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 13.465 (S_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: 70 Temperature: 1.300000 Total energy: -120.444351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.444351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.390753 (E_RNA) where: Base-Base interactions energy: -75.252 where: short stacking energy: -35.487 Base-Backbone interact. energy: -0.397 local terms energy: -58.337592 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -124.858999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.858999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.874473 (E_RNA) where: Base-Base interactions energy: -81.678 where: short stacking energy: -40.446 Base-Backbone interact. energy: -0.194 local terms energy: -50.300656 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -8.732 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -186.480251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.480251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.912548 (E_RNA) where: Base-Base interactions energy: -121.649 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.002 local terms energy: -66.261284 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 1.432 (S_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: 71 Temperature: 0.950000 Total energy: -183.803178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.803178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.667340 (E_RNA) where: Base-Base interactions energy: -120.175 where: short stacking energy: -52.368 Base-Backbone interact. energy: -0.201 local terms energy: -67.676415 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -171.897825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.897825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.721287 (E_RNA) where: Base-Base interactions energy: -111.216 where: short stacking energy: -52.737 Base-Backbone interact. energy: -0.385 local terms energy: -64.119917 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -15.292 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -176.116179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.116179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.469223 (E_RNA) where: Base-Base interactions energy: -106.478 where: short stacking energy: -55.149 Base-Backbone interact. energy: -0.001 local terms energy: -71.990176 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -148.507823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.507823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.915286 (E_RNA) where: Base-Base interactions energy: -87.948 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.015 local terms energy: -65.952253 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 5.407 (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: 71 Temperature: 1.150000 Total energy: -130.210041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.210041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.442216 (E_RNA) where: Base-Base interactions energy: -102.830 where: short stacking energy: -38.935 Base-Backbone interact. energy: -0.306 local terms energy: -37.931797 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -6.031 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -139.980593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.980593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.037646 (E_RNA) where: Base-Base interactions energy: -82.964 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.000 local terms energy: -62.073189 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -16.267 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -113.470355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.470355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.859694 (E_RNA) where: Base-Base interactions energy: -70.092 where: short stacking energy: -33.340 Base-Backbone interact. energy: -0.246 local terms energy: -49.641027 where: bonds (distance) C4'-P energy: -9.653 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 6.389 (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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -102.608832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.608832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.773013 (E_RNA) where: Base-Base interactions energy: -68.093 where: short stacking energy: -36.221 Base-Backbone interact. energy: -0.383 local terms energy: -43.297643 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -5.847 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -7.503 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: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -138.086787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.086787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.937048 (E_RNA) where: Base-Base interactions energy: -94.714 where: short stacking energy: -45.504 Base-Backbone interact. energy: -0.781 local terms energy: -49.426428 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -9.004 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -3.396 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -178.146420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.146420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.798071 (E_RNA) where: Base-Base interactions energy: -117.894 where: short stacking energy: -59.046 Base-Backbone interact. energy: -0.002 local terms energy: -62.377433 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -7.205 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -179.548951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.548951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.370938 (E_RNA) where: Base-Base interactions energy: -116.020 where: short stacking energy: -55.451 Base-Backbone interact. energy: -0.000 local terms energy: -65.350710 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 1.822 (S_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: 72 Temperature: 1.000000 Total energy: -181.349849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.349849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.616783 (E_RNA) where: Base-Base interactions energy: -115.678 where: short stacking energy: -58.197 Base-Backbone interact. energy: -0.000 local terms energy: -67.938456 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -161.813998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.813998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.358769 (E_RNA) where: Base-Base interactions energy: -103.479 where: short stacking energy: -50.457 Base-Backbone interact. energy: -0.365 local terms energy: -61.382159 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -10.975 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -163.236731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.236731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.243717 (E_RNA) where: Base-Base interactions energy: -99.118 where: short stacking energy: -49.246 Base-Backbone interact. energy: -0.003 local terms energy: -67.438314 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -124.477628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.477628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.782545 (E_RNA) where: Base-Base interactions energy: -80.001 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.494 local terms energy: -51.089546 where: bonds (distance) C4'-P energy: -7.139 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -144.718356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.718356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.383745 (E_RNA) where: Base-Base interactions energy: -93.988 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.001 local terms energy: -57.041797 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -6.703 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -134.068352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.068352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.537227 (E_RNA) where: Base-Base interactions energy: -86.400 where: short stacking energy: -42.654 Base-Backbone interact. energy: -0.000 local terms energy: -55.137467 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -8.314 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 7.469 (S_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: 72 Temperature: 1.300000 Total energy: -123.760986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.760986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.351815 (E_RNA) where: Base-Base interactions energy: -75.570 where: short stacking energy: -33.634 Base-Backbone interact. energy: -0.637 local terms energy: -54.145476 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -9.537 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -86.240582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.240582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.277865 (E_RNA) where: Base-Base interactions energy: -63.353 where: short stacking energy: -25.240 Base-Backbone interact. energy: -0.076 local terms energy: -34.900683 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -5.300 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 12.037 (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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -185.472564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.472564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.041221 (E_RNA) where: Base-Base interactions energy: -116.247 where: short stacking energy: -54.479 Base-Backbone interact. energy: -0.736 local terms energy: -71.262994 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -180.753865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.753865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.234302 (E_RNA) where: Base-Base interactions energy: -110.434 where: short stacking energy: -51.351 Base-Backbone interact. energy: -0.497 local terms energy: -71.303035 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -18.951 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -173.324962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.324962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.876944 (E_RNA) where: Base-Base interactions energy: -111.820 where: short stacking energy: -54.769 Base-Backbone interact. energy: -0.002 local terms energy: -63.055379 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 1.552 (S_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: 73 Temperature: 1.050000 Total energy: -175.335743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.335743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.330022 (E_RNA) where: Base-Base interactions energy: -111.769 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.239 local terms energy: -66.671367 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -158.526419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.526419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.772897 (E_RNA) where: Base-Base interactions energy: -99.866 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.128 local terms energy: -62.921100 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -9.231 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -146.876228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.876228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.782052 (E_RNA) where: Base-Base interactions energy: -93.520 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.012 local terms energy: -57.250496 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -5.213 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 3.906 (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: 73 Temperature: 1.200000 Total energy: -116.370911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.370911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.164581 (E_RNA) where: Base-Base interactions energy: -79.240 where: short stacking energy: -27.653 Base-Backbone interact. energy: -0.292 local terms energy: -47.121875 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -117.532235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.532235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.587838 (E_RNA) where: Base-Base interactions energy: -83.217 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.222 local terms energy: -50.824414 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -10.278 flat angles C4'-P-C4' energy: -9.933 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 16.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -121.572905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.572905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.281121 (E_RNA) where: Base-Base interactions energy: -73.855 where: short stacking energy: -35.310 Base-Backbone interact. energy: -0.143 local terms energy: -54.283682 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -105.291140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.291140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.290031 (E_RNA) where: Base-Base interactions energy: -69.804 where: short stacking energy: -21.085 Base-Backbone interact. energy: -1.697 local terms energy: -47.329812 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 12.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -182.743710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.743710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.581730 (E_RNA) where: Base-Base interactions energy: -115.730 where: short stacking energy: -59.366 Base-Backbone interact. energy: -0.017 local terms energy: -68.933958 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -179.781445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.781445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.806485 (E_RNA) where: Base-Base interactions energy: -120.864 where: short stacking energy: -60.488 Base-Backbone interact. energy: -0.011 local terms energy: -60.930714 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 2.025 (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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -176.153424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.153424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.641415 (E_RNA) where: Base-Base interactions energy: -117.211 where: short stacking energy: -53.399 Base-Backbone interact. energy: -0.000 local terms energy: -65.218132 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.788 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -172.894347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.894347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.715948 (E_RNA) where: Base-Base interactions energy: -108.617 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.211 local terms energy: -65.888609 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 1.822 (S_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: 74 Temperature: 1.100000 Total energy: -154.363300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.363300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.280253 (E_RNA) where: Base-Base interactions energy: -90.901 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.002 local terms energy: -66.719548 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -152.282832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.282832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.808604 (E_RNA) where: Base-Base interactions energy: -97.287 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.368 local terms energy: -60.131537 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -144.313702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.313702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.820535 (E_RNA) where: Base-Base interactions energy: -92.556 where: short stacking energy: -38.811 Base-Backbone interact. energy: -0.039 local terms energy: -62.224962 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -147.946367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.946367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.461269 (E_RNA) where: Base-Base interactions energy: -98.918 where: short stacking energy: -47.113 Base-Backbone interact. energy: -0.001 local terms energy: -59.452671 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -120.327047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.327047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.114947 (E_RNA) where: Base-Base interactions energy: -76.173 where: short stacking energy: -31.308 Base-Backbone interact. energy: -0.008 local terms energy: -55.552040 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -119.585156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.585156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.509100 (E_RNA) where: Base-Base interactions energy: -74.300 where: short stacking energy: -28.220 Base-Backbone interact. energy: 0.275 local terms energy: -56.265252 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 9.924 (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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -175.980631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.980631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.487275 (E_RNA) where: Base-Base interactions energy: -111.352 where: short stacking energy: -53.270 Base-Backbone interact. energy: -0.001 local terms energy: -68.133921 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -20.113 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -175.862952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.862952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.621427 (E_RNA) where: Base-Base interactions energy: -108.927 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.000 local terms energy: -69.231338 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 1.758 (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: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -175.265501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.265501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.817177 (E_RNA) where: Base-Base interactions energy: -109.981 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.000 local terms energy: -67.836065 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 2.552 (S_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: 75 Temperature: 1.050000 Total energy: -157.394766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.394766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.465749 (E_RNA) where: Base-Base interactions energy: -97.976 where: short stacking energy: -46.184 Base-Backbone interact. energy: -0.008 local terms energy: -63.017206 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -166.444582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.444582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.150559 (E_RNA) where: Base-Base interactions energy: -103.674 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.591 local terms energy: -63.932732 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -151.186044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.186044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.577222 (E_RNA) where: Base-Base interactions energy: -107.746 where: short stacking energy: -44.191 Base-Backbone interact. energy: 0.670 local terms energy: -56.500923 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 12.391 (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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -151.265693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.265693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.013479 (E_RNA) where: Base-Base interactions energy: -92.555 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.000 local terms energy: -62.878270 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -10.196 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 3.748 (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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -147.620578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.620578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.843654 (E_RNA) where: Base-Base interactions energy: -92.455 where: short stacking energy: -41.786 Base-Backbone interact. energy: -0.074 local terms energy: -61.554130 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -132.403736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.403736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.741427 (E_RNA) where: Base-Base interactions energy: -89.972 where: short stacking energy: -41.556 Base-Backbone interact. energy: -0.200 local terms energy: -50.568517 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -124.816866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.816866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.878416 (E_RNA) where: Base-Base interactions energy: -85.568 where: short stacking energy: -33.335 Base-Backbone interact. energy: -0.942 local terms energy: -50.368657 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -188.047351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.047351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.621538 (E_RNA) where: Base-Base interactions energy: -117.052 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.074 local terms energy: -72.495824 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 1.574 (S_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: 0.950000 Total energy: -180.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.441028 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -52.655 Base-Backbone interact. energy: -0.000 local terms energy: -71.460006 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -167.037782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.037782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.038809 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -52.362 Base-Backbone interact. energy: -0.067 local terms energy: -66.730408 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -168.126053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.126053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.433431 (E_RNA) where: Base-Base interactions energy: -112.268 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.003 local terms energy: -58.377010 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 2.307 (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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -143.386337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.462768 (E_RNA) where: Base-Base interactions energy: -108.431 where: short stacking energy: -36.345 Base-Backbone interact. energy: 0.448 local terms energy: -56.679981 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 20.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -142.837376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.837376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.851451 (E_RNA) where: Base-Base interactions energy: -96.512 where: short stacking energy: -37.275 Base-Backbone interact. energy: -0.795 local terms energy: -51.544712 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -12.679 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: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -141.817936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.817936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.840312 (E_RNA) where: Base-Base interactions energy: -85.309 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.000 local terms energy: -63.398134 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -137.421109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.421109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.738392 (E_RNA) where: Base-Base interactions energy: -95.569 where: short stacking energy: -45.913 Base-Backbone interact. energy: -0.240 local terms energy: -46.928780 where: bonds (distance) C4'-P energy: -4.817 bonds (distance) P-C4' energy: -5.554 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -16.588 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -134.630222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.630222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.411485 (E_RNA) where: Base-Base interactions energy: -80.996 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.538 local terms energy: -59.560463 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -116.929995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.929995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.800749 (E_RNA) where: Base-Base interactions energy: -72.396 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.077 local terms energy: -50.327376 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -180.722347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.722347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.059226 (E_RNA) where: Base-Base interactions energy: -108.295 where: short stacking energy: -55.968 Base-Backbone interact. energy: 1.114 local terms energy: -75.878854 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 2.337 (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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -171.350229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.350229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.873532 (E_RNA) where: Base-Base interactions energy: -114.905 where: short stacking energy: -54.140 Base-Backbone interact. energy: -0.723 local terms energy: -62.142269 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -168.882014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.882014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.425023 (E_RNA) where: Base-Base interactions energy: -112.487 where: short stacking energy: -49.378 Base-Backbone interact. energy: -0.576 local terms energy: -61.237320 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -9.600 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 4.543 (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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -155.185851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.185851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.785651 (E_RNA) where: Base-Base interactions energy: -109.136 where: short stacking energy: -43.882 Base-Backbone interact. energy: 1.157 local terms energy: -60.806671 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 13.600 (S_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: 77 Temperature: 1.100000 Total energy: -168.342481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.342481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.459648 (E_RNA) where: Base-Base interactions energy: -105.840 where: short stacking energy: -51.483 Base-Backbone interact. energy: -0.148 local terms energy: -64.471413 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -159.486800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.486800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.264252 (E_RNA) where: Base-Base interactions energy: -102.163 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.003 local terms energy: -63.120680 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 4.777 (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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -140.598670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.598670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.307537 (E_RNA) where: Base-Base interactions energy: -93.761 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.268 local terms energy: -53.277952 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -11.378 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -138.667638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.667638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.073536 (E_RNA) where: Base-Base interactions energy: -87.441 where: short stacking energy: -41.529 Base-Backbone interact. energy: -0.049 local terms energy: -60.084287 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -10.154 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -129.398915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.398915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.968619 (E_RNA) where: Base-Base interactions energy: -85.645 where: short stacking energy: -40.955 Base-Backbone interact. energy: -0.305 local terms energy: -50.194987 where: bonds (distance) C4'-P energy: -5.923 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -119.834369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.834369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.759456 (E_RNA) where: Base-Base interactions energy: -99.667 where: short stacking energy: -32.399 Base-Backbone interact. energy: -0.337 local terms energy: -41.028137 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -4.513 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 15.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -189.627372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.627372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.555690 (E_RNA) where: Base-Base interactions energy: -121.776 where: short stacking energy: -61.278 Base-Backbone interact. energy: -0.216 local terms energy: -69.783815 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -175.201418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.201418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.054627 (E_RNA) where: Base-Base interactions energy: -109.412 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.032 local terms energy: -69.040162 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -143.955891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.955891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.224678 (E_RNA) where: Base-Base interactions energy: -106.052 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.004 local terms energy: -53.168134 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -171.182410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.182410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.671698 (E_RNA) where: Base-Base interactions energy: -107.213 where: short stacking energy: -51.445 Base-Backbone interact. energy: -0.519 local terms energy: -68.938925 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 5.489 (S_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: 78 Temperature: 1.100000 Total energy: -158.205534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.205534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.496898 (E_RNA) where: Base-Base interactions energy: -106.820 where: short stacking energy: -43.710 Base-Backbone interact. energy: -0.307 local terms energy: -56.369500 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -13.032 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -140.856688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.856688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.151844 (E_RNA) where: Base-Base interactions energy: -94.426 where: short stacking energy: -47.189 Base-Backbone interact. energy: -0.005 local terms energy: -57.467735 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -158.649662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.649662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.511614 (E_RNA) where: Base-Base interactions energy: -104.952 where: short stacking energy: -48.183 Base-Backbone interact. energy: -0.582 local terms energy: -57.365787 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -130.672407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.672407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.999873 (E_RNA) where: Base-Base interactions energy: -86.480 where: short stacking energy: -40.647 Base-Backbone interact. energy: -0.628 local terms energy: -51.892373 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -126.096758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.096758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.736693 (E_RNA) where: Base-Base interactions energy: -83.695 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.006 local terms energy: -49.954425 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -6.771 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -105.645180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.645180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.952350 (E_RNA) where: Base-Base interactions energy: -75.838 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.110 local terms energy: -39.004324 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -9.469 flat angles C4'-P-C4' energy: -1.962 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -7.746 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -175.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.918970 (E_RNA) where: Base-Base interactions energy: -109.360 where: short stacking energy: -53.867 Base-Backbone interact. energy: -0.292 local terms energy: -69.150551 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -157.269176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.269176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.956450 (E_RNA) where: Base-Base interactions energy: -102.178 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.001 local terms energy: -70.766620 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -164.482507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.482507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.561114 (E_RNA) where: Base-Base interactions energy: -103.174 where: short stacking energy: -49.303 Base-Backbone interact. energy: -0.008 local terms energy: -64.551155 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -171.694367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.694367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.788240 (E_RNA) where: Base-Base interactions energy: -121.960 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.385 local terms energy: -54.611426 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -165.767377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.767377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.115205 (E_RNA) where: Base-Base interactions energy: -106.307 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.000 local terms energy: -65.300072 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -154.424849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.424849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.896509 (E_RNA) where: Base-Base interactions energy: -106.821 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.000 local terms energy: -53.292573 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -5.857 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -152.831259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.831259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.640367 (E_RNA) where: Base-Base interactions energy: -102.502 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.099 local terms energy: -56.039534 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -16.334 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -141.325154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.325154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.881421 (E_RNA) where: Base-Base interactions energy: -89.664 where: short stacking energy: -38.921 Base-Backbone interact. energy: -0.880 local terms energy: -56.337193 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -129.250802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.250802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.361978 (E_RNA) where: Base-Base interactions energy: -82.179 where: short stacking energy: -38.774 Base-Backbone interact. energy: -0.000 local terms energy: -53.182745 where: bonds (distance) C4'-P energy: -6.676 bonds (distance) P-C4' energy: -9.422 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -121.302599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.302599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.588989 (E_RNA) where: Base-Base interactions energy: -85.998 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.170 local terms energy: -40.499014 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -9.676 flat angles C4'-P-C4' energy: -6.535 flat angles P-C4'-P energy: -0.772 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 5.286 (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: 80 Temperature: 0.900000 Total energy: -164.318602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.318602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.424491 (E_RNA) where: Base-Base interactions energy: -116.542 where: short stacking energy: -44.560 Base-Backbone interact. energy: -0.113 local terms energy: -63.769519 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 16.106 (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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -180.923145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.923145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.834290 (E_RNA) where: Base-Base interactions energy: -116.146 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.013 local terms energy: -66.087942 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -175.485962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.485962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.208370 (E_RNA) where: Base-Base interactions energy: -114.326 where: short stacking energy: -48.098 Base-Backbone interact. energy: -0.000 local terms energy: -66.213187 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -167.635777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.635777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.875829 (E_RNA) where: Base-Base interactions energy: -104.656 where: short stacking energy: -47.399 Base-Backbone interact. energy: -0.412 local terms energy: -67.324627 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 3.240 (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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -139.176527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.176527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.495987 (E_RNA) where: Base-Base interactions energy: -87.291 where: short stacking energy: -38.960 Base-Backbone interact. energy: -0.051 local terms energy: -61.153999 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 9.319 (S_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: 80 Temperature: 1.150000 Total energy: -150.201846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.201846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.962099 (E_RNA) where: Base-Base interactions energy: -96.028 where: short stacking energy: -47.530 Base-Backbone interact. energy: -0.511 local terms energy: -60.428984 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 6.760 (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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -156.422963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.422963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.072527 (E_RNA) where: Base-Base interactions energy: -101.397 where: short stacking energy: -49.113 Base-Backbone interact. energy: 0.691 local terms energy: -62.366770 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -164.206014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.206014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.946439 (E_RNA) where: Base-Base interactions energy: -111.556 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.359 local terms energy: -55.392008 where: bonds (distance) C4'-P energy: -6.378 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -121.911039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.911039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.996214 (E_RNA) where: Base-Base interactions energy: -85.629 where: short stacking energy: -45.717 Base-Backbone interact. energy: -0.030 local terms energy: -42.710006 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -1.485 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -125.625312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.625312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.543018 (E_RNA) where: Base-Base interactions energy: -78.383 where: short stacking energy: -48.023 Base-Backbone interact. energy: -0.107 local terms energy: -51.052685 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -158.065342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.065342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.457167 (E_RNA) where: Base-Base interactions energy: -105.854 where: short stacking energy: -48.458 Base-Backbone interact. energy: -0.011 local terms energy: -68.592670 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 16.392 (S_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: 81 Temperature: 0.950000 Total energy: -172.956893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.956893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.052327 (E_RNA) where: Base-Base interactions energy: -112.374 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.228 local terms energy: -65.811154 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 5.095 (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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -173.957648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.957648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.069882 (E_RNA) where: Base-Base interactions energy: -110.425 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.156 local terms energy: -65.703777 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -145.804002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.804002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.122145 (E_RNA) where: Base-Base interactions energy: -87.526 where: short stacking energy: -41.294 Base-Backbone interact. energy: -1.145 local terms energy: -63.451751 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -156.559418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.559418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.024640 (E_RNA) where: Base-Base interactions energy: -103.267 where: short stacking energy: -47.465 Base-Backbone interact. energy: -0.001 local terms energy: -59.794370 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -10.097 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -144.086621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.086621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.625641 (E_RNA) where: Base-Base interactions energy: -92.184 where: short stacking energy: -34.194 Base-Backbone interact. energy: 0.149 local terms energy: -56.988851 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -144.208718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.208718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.656563 (E_RNA) where: Base-Base interactions energy: -93.110 where: short stacking energy: -47.970 Base-Backbone interact. energy: 0.166 local terms energy: -55.482583 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -148.400042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.400042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.843761 (E_RNA) where: Base-Base interactions energy: -89.033 where: short stacking energy: -33.770 Base-Backbone interact. energy: -0.621 local terms energy: -64.190698 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -13.749 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -64.266875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.266875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.325832 (E_RNA) where: Base-Base interactions energy: -47.517 where: short stacking energy: -15.293 Base-Backbone interact. energy: -2.571 local terms energy: -33.237823 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -6.775 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: 2.388 Dist. restrs. and SS energy: 19.059 (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: 81 Temperature: 1.350000 Total energy: -135.653804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.653804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.458304 (E_RNA) where: Base-Base interactions energy: -86.730 where: short stacking energy: -33.363 Base-Backbone interact. energy: 1.094 local terms energy: -54.821401 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -157.918573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.918573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.939656 (E_RNA) where: Base-Base interactions energy: -111.663 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.003 local terms energy: -61.023783 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 14.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -173.901283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.901283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.481346 (E_RNA) where: Base-Base interactions energy: -112.315 where: short stacking energy: -51.957 Base-Backbone interact. energy: -0.207 local terms energy: -66.401136 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -176.356005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.169035 (E_RNA) where: Base-Base interactions energy: -108.738 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.189 local terms energy: -71.215953 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -165.703280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.703280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.303438 (E_RNA) where: Base-Base interactions energy: -109.488 where: short stacking energy: -51.858 Base-Backbone interact. energy: -0.002 local terms energy: -58.995808 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 2.600 (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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -163.712014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.712014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.880151 (E_RNA) where: Base-Base interactions energy: -104.299 where: short stacking energy: -48.254 Base-Backbone interact. energy: -0.794 local terms energy: -63.787735 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -142.144999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.144999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.527674 (E_RNA) where: Base-Base interactions energy: -91.304 where: short stacking energy: -33.552 Base-Backbone interact. energy: -0.140 local terms energy: -56.084285 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -13.943 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: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -128.397573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.397573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.851101 (E_RNA) where: Base-Base interactions energy: -79.221 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.013 local terms energy: -56.617658 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -146.554743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.554743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.148611 (E_RNA) where: Base-Base interactions energy: -93.814 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.020 local terms energy: -62.189435 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -128.353156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.353156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.172263 (E_RNA) where: Base-Base interactions energy: -98.258 where: short stacking energy: -40.165 Base-Backbone interact. energy: -0.149 local terms energy: -36.765320 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -3.274 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -13.446 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -68.122628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.122628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.611841 (E_RNA) where: Base-Base interactions energy: -39.911 where: short stacking energy: -12.576 Base-Backbone interact. energy: 0.745 local terms energy: -45.780477 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 15.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -167.999909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.999909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.237999 (E_RNA) where: Base-Base interactions energy: -113.687 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.039 local terms energy: -70.512218 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 16.238 (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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -186.462550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.462550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.571456 (E_RNA) where: Base-Base interactions energy: -116.006 where: short stacking energy: -59.371 Base-Backbone interact. energy: -0.722 local terms energy: -71.257098 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 1.109 (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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -158.956264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.956264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.051792 (E_RNA) where: Base-Base interactions energy: -100.431 where: short stacking energy: -52.536 Base-Backbone interact. energy: -0.279 local terms energy: -61.870614 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -170.611197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.611197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.556698 (E_RNA) where: Base-Base interactions energy: -110.013 where: short stacking energy: -49.863 Base-Backbone interact. energy: -0.000 local terms energy: -63.234897 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -170.383357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.383357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.415829 (E_RNA) where: Base-Base interactions energy: -106.721 where: short stacking energy: -45.862 Base-Backbone interact. energy: -1.063 local terms energy: -64.632283 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 2.032 (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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -177.509042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.509042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.826326 (E_RNA) where: Base-Base interactions energy: -111.202 where: short stacking energy: -52.442 Base-Backbone interact. energy: -0.150 local terms energy: -67.473665 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 1.317 (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: 83 Temperature: 1.200000 Total energy: -152.619499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.619499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.837900 (E_RNA) where: Base-Base interactions energy: -94.461 where: short stacking energy: -40.403 Base-Backbone interact. energy: -0.075 local terms energy: -61.426349 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -10.181 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -145.692566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.692566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.236320 (E_RNA) where: Base-Base interactions energy: -104.819 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.005 local terms energy: -46.295880 where: bonds (distance) C4'-P energy: -7.368 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -5.783 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -124.774400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.774400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.065975 (E_RNA) where: Base-Base interactions energy: -87.846 where: short stacking energy: -41.752 Base-Backbone interact. energy: 0.094 local terms energy: -43.349997 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -8.642 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -110.740956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.740956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.332007 (E_RNA) where: Base-Base interactions energy: -74.713 where: short stacking energy: -18.036 Base-Backbone interact. energy: -0.081 local terms energy: -47.757965 where: bonds (distance) C4'-P energy: -8.009 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 11.591 (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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -185.156444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.156444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.329919 (E_RNA) where: Base-Base interactions energy: -116.077 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.609 local terms energy: -70.450225 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -157.788019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.788019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.970034 (E_RNA) where: Base-Base interactions energy: -104.222 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.010 local terms energy: -68.738185 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 15.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -178.210065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.210065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.337039 (E_RNA) where: Base-Base interactions energy: -111.974 where: short stacking energy: -56.232 Base-Backbone interact. energy: -0.760 local terms energy: -66.603290 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -166.399566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.399566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.710550 (E_RNA) where: Base-Base interactions energy: -108.129 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.618 local terms energy: -61.153464 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 3.311 (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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -169.755400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.755400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.942896 (E_RNA) where: Base-Base interactions energy: -106.051 where: short stacking energy: -55.187 Base-Backbone interact. energy: -0.010 local terms energy: -68.382515 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -163.157232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.157232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.718590 (E_RNA) where: Base-Base interactions energy: -109.321 where: short stacking energy: -49.409 Base-Backbone interact. energy: -1.069 local terms energy: -56.541409 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -140.945652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.945652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.210187 (E_RNA) where: Base-Base interactions energy: -101.287 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.002 local terms energy: -46.126328 where: bonds (distance) C4'-P energy: -3.978 bonds (distance) P-C4' energy: -10.384 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -129.980738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.980738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.276368 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -33.912 Base-Backbone interact. energy: -0.103 local terms energy: -53.194393 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -122.524573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.524573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.761463 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -30.797 Base-Backbone interact. energy: -0.157 local terms energy: -58.636403 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 9.237 (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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -107.705912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.705912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.121713 (E_RNA) where: Base-Base interactions energy: -76.890 where: short stacking energy: -33.303 Base-Backbone interact. energy: -0.116 local terms energy: -43.115075 where: bonds (distance) C4'-P energy: -8.767 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 12.416 (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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -181.034420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.034420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.681299 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.011 local terms energy: -71.646363 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -178.923145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.923145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.028954 (E_RNA) where: Base-Base interactions energy: -115.301 where: short stacking energy: -54.489 Base-Backbone interact. energy: -0.000 local terms energy: -67.914177 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -159.634803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.634803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.124547 (E_RNA) where: Base-Base interactions energy: -100.490 where: short stacking energy: -49.186 Base-Backbone interact. energy: -0.004 local terms energy: -72.638221 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 13.490 (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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -168.756295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.756295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.778748 (E_RNA) where: Base-Base interactions energy: -108.669 where: short stacking energy: -51.081 Base-Backbone interact. energy: -0.000 local terms energy: -62.109613 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 2.022 (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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -156.029424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.029424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.155170 (E_RNA) where: Base-Base interactions energy: -97.152 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.511 local terms energy: -64.458584 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -161.973256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.973256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.422932 (E_RNA) where: Base-Base interactions energy: -107.242 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.003 local terms energy: -59.614994 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -9.635 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -144.943842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.943842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.094550 (E_RNA) where: Base-Base interactions energy: -92.731 where: short stacking energy: -44.719 Base-Backbone interact. energy: -0.055 local terms energy: -55.742593 where: bonds (distance) C4'-P energy: -6.886 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 3.151 (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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -158.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.956694 (E_RNA) where: Base-Base interactions energy: -95.355 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.330 local terms energy: -65.271172 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 2.022 (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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -133.372438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.372438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.200807 (E_RNA) where: Base-Base interactions energy: -91.766 where: short stacking energy: -38.899 Base-Backbone interact. energy: -0.146 local terms energy: -46.288550 where: bonds (distance) C4'-P energy: -6.513 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -8.931 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -131.710867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.710867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.078692 (E_RNA) where: Base-Base interactions energy: -77.435 where: short stacking energy: -31.966 Base-Backbone interact. energy: -0.276 local terms energy: -58.367541 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -183.615498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.615498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.287289 (E_RNA) where: Base-Base interactions energy: -120.150 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.000 local terms energy: -65.684283 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -180.213128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.213128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.914539 (E_RNA) where: Base-Base interactions energy: -118.571 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.001 local terms energy: -64.591438 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -171.974162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.974162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.200691 (E_RNA) where: Base-Base interactions energy: -109.122 where: short stacking energy: -54.809 Base-Backbone interact. energy: -0.812 local terms energy: -65.267618 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -18.741 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -149.010679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.010679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.199260 (E_RNA) where: Base-Base interactions energy: -99.078 where: short stacking energy: -51.262 Base-Backbone interact. energy: 0.015 local terms energy: -65.136510 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 15.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -159.578115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.578115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.395826 (E_RNA) where: Base-Base interactions energy: -101.960 where: short stacking energy: -43.710 Base-Backbone interact. energy: -0.435 local terms energy: -61.017198 where: bonds (distance) C4'-P energy: -7.946 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -161.664626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.664626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.177640 (E_RNA) where: Base-Base interactions energy: -106.149 where: short stacking energy: -48.742 Base-Backbone interact. energy: -0.711 local terms energy: -61.364939 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -144.916142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.916142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.326032 (E_RNA) where: Base-Base interactions energy: -91.229 where: short stacking energy: -43.091 Base-Backbone interact. energy: -0.000 local terms energy: -60.259186 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 6.410 (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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -144.488406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.488406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.068632 (E_RNA) where: Base-Base interactions energy: -94.089 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.011 local terms energy: -54.314734 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -122.599370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.599370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.047766 (E_RNA) where: Base-Base interactions energy: -73.016 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.105 local terms energy: -56.927462 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 7.448 (S_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: 86 Temperature: 1.350000 Total energy: -130.387375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.387375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.154709 (E_RNA) where: Base-Base interactions energy: -87.081 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.716 local terms energy: -51.105553 where: bonds (distance) C4'-P energy: -5.777 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -190.136107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.136107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.162107 (E_RNA) where: Base-Base interactions energy: -120.254 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.396 local terms energy: -71.862885 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -176.523231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.523231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.442127 (E_RNA) where: Base-Base interactions energy: -118.038 where: short stacking energy: -55.651 Base-Backbone interact. energy: -0.862 local terms energy: -63.542555 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -16.361 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -182.799694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.799694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.444108 (E_RNA) where: Base-Base interactions energy: -113.366 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.000 local terms energy: -70.077656 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -18.839 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -167.321494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.321494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.420320 (E_RNA) where: Base-Base interactions energy: -109.405 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.696 local terms energy: -60.319399 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 3.099 (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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -146.095042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.095042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.483414 (E_RNA) where: Base-Base interactions energy: -100.077 where: short stacking energy: -53.137 Base-Backbone interact. energy: -0.004 local terms energy: -60.402905 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 14.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -159.153822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.153822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.046406 (E_RNA) where: Base-Base interactions energy: -107.275 where: short stacking energy: -51.353 Base-Backbone interact. energy: -0.001 local terms energy: -58.537803 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -159.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.626199 (E_RNA) where: Base-Base interactions energy: -102.892 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.704 local terms energy: -62.030771 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -6.884 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -20.417 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -137.140903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.140903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.055834 (E_RNA) where: Base-Base interactions energy: -88.153 where: short stacking energy: -42.122 Base-Backbone interact. energy: -0.339 local terms energy: -55.212373 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -130.659916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.659916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.414053 (E_RNA) where: Base-Base interactions energy: -87.765 where: short stacking energy: -39.909 Base-Backbone interact. energy: -0.478 local terms energy: -48.759191 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -8.882 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -3.576 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -129.696332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.696332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.540470 (E_RNA) where: Base-Base interactions energy: -80.907 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.198 local terms energy: -53.710070 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 4.844 (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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -184.108827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.108827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.519122 (E_RNA) where: Base-Base interactions energy: -116.453 where: short stacking energy: -56.991 Base-Backbone interact. energy: -0.619 local terms energy: -70.472848 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -180.094766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.094766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.637376 (E_RNA) where: Base-Base interactions energy: -115.538 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.794 local terms energy: -66.305855 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 2.543 (S_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: 88 Temperature: 1.000000 Total energy: -177.457811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.457811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.253027 (E_RNA) where: Base-Base interactions energy: -112.086 where: short stacking energy: -55.134 Base-Backbone interact. energy: -0.006 local terms energy: -67.161104 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 1.795 (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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -167.882372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.882372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.923418 (E_RNA) where: Base-Base interactions energy: -107.966 where: short stacking energy: -51.716 Base-Backbone interact. energy: -0.001 local terms energy: -64.789223 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -161.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.277239 (E_RNA) where: Base-Base interactions energy: -103.128 where: short stacking energy: -52.497 Base-Backbone interact. energy: -0.412 local terms energy: -60.075770 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 1.966 (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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -136.666420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.666420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.643708 (E_RNA) where: Base-Base interactions energy: -94.702 where: short stacking energy: -43.740 Base-Backbone interact. energy: -0.021 local terms energy: -58.099056 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 15.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -153.872483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.872483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.594162 (E_RNA) where: Base-Base interactions energy: -99.241 where: short stacking energy: -43.822 Base-Backbone interact. energy: -0.012 local terms energy: -58.250550 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -141.140793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.140793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.382763 (E_RNA) where: Base-Base interactions energy: -94.795 where: short stacking energy: -39.117 Base-Backbone interact. energy: -0.156 local terms energy: -54.431423 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -141.479005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.479005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.804596 (E_RNA) where: Base-Base interactions energy: -84.837 where: short stacking energy: -43.664 Base-Backbone interact. energy: -0.012 local terms energy: -61.097324 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -131.152479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.152479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.685736 (E_RNA) where: Base-Base interactions energy: -82.772 where: short stacking energy: -31.631 Base-Backbone interact. energy: 0.890 local terms energy: -54.803814 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 5.533 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -181.183700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.183700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.432997 (E_RNA) where: Base-Base interactions energy: -118.924 where: short stacking energy: -59.363 Base-Backbone interact. energy: -0.012 local terms energy: -65.216747 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -175.808050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.808050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.057587 (E_RNA) where: Base-Base interactions energy: -109.761 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.003 local terms energy: -67.293772 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -172.504022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.504022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.086568 (E_RNA) where: Base-Base interactions energy: -105.428 where: short stacking energy: -50.432 Base-Backbone interact. energy: -0.820 local terms energy: -67.838699 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 1.583 (S_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: 89 Temperature: 1.050000 Total energy: -167.342428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.342428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.634513 (E_RNA) where: Base-Base interactions energy: -107.793 where: short stacking energy: -56.541 Base-Backbone interact. energy: -1.004 local terms energy: -63.837216 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -164.135494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.135494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.015430 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -54.415 Base-Backbone interact. energy: -0.365 local terms energy: -58.801947 where: bonds (distance) C4'-P energy: -6.754 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -157.734307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.734307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.843669 (E_RNA) where: Base-Base interactions energy: -109.426 where: short stacking energy: -43.354 Base-Backbone interact. energy: -0.031 local terms energy: -55.745781 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -6.638 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -132.763476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.763476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.894641 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -42.827 Base-Backbone interact. energy: -0.229 local terms energy: -55.037342 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 18.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -151.244475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.244475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.679178 (E_RNA) where: Base-Base interactions energy: -101.618 where: short stacking energy: -48.295 Base-Backbone interact. energy: -1.076 local terms energy: -56.363674 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -125.413541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.413541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.843822 (E_RNA) where: Base-Base interactions energy: -81.579 where: short stacking energy: -35.609 Base-Backbone interact. energy: -0.521 local terms energy: -52.744358 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -10.103 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 9.430 (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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -129.228983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.228983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.780133 (E_RNA) where: Base-Base interactions energy: -77.264 where: short stacking energy: -30.148 Base-Backbone interact. energy: -1.641 local terms energy: -55.319377 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -181.898513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.898513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.802755 (E_RNA) where: Base-Base interactions energy: -111.417 where: short stacking energy: -57.239 Base-Backbone interact. energy: -0.001 local terms energy: -73.385312 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -178.036287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.036287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.695852 (E_RNA) where: Base-Base interactions energy: -109.547 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.283 local terms energy: -70.866512 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 2.660 (S_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: 90 Temperature: 1.000000 Total energy: -168.885924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.885924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.503836 (E_RNA) where: Base-Base interactions energy: -109.281 where: short stacking energy: -55.586 Base-Backbone interact. energy: -0.009 local terms energy: -61.213291 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 1.618 (S_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: 90 Temperature: 1.050000 Total energy: -167.115870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.115870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.479998 (E_RNA) where: Base-Base interactions energy: -109.046 where: short stacking energy: -56.847 Base-Backbone interact. energy: -0.003 local terms energy: -61.837796 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -165.714406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.714406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.016435 (E_RNA) where: Base-Base interactions energy: -106.422 where: short stacking energy: -54.556 Base-Backbone interact. energy: -0.013 local terms energy: -62.112783 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -155.128142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.128142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.566714 (E_RNA) where: Base-Base interactions energy: -97.281 where: short stacking energy: -45.597 Base-Backbone interact. energy: -0.031 local terms energy: -62.818281 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 4.439 (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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -161.703258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.703258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.765389 (E_RNA) where: Base-Base interactions energy: -102.250 where: short stacking energy: -53.245 Base-Backbone interact. energy: -0.072 local terms energy: -64.997832 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -123.757347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.757347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.055870 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -36.248 Base-Backbone interact. energy: 0.024 local terms energy: -55.213073 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 12.299 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -130.995101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.121459 (E_RNA) where: Base-Base interactions energy: -83.814 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.001 local terms energy: -50.540200 where: bonds (distance) C4'-P energy: -4.200 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -128.050271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.050271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.703906 (E_RNA) where: Base-Base interactions energy: -84.707 where: short stacking energy: -33.319 Base-Backbone interact. energy: -0.049 local terms energy: -47.158880 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -6.504 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -185.109862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.109862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.332788 (E_RNA) where: Base-Base interactions energy: -115.995 where: short stacking energy: -55.397 Base-Backbone interact. energy: -0.084 local terms energy: -70.253850 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 1.223 (S_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: 91 Temperature: 0.950000 Total energy: -171.738587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.738587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.808998 (E_RNA) where: Base-Base interactions energy: -111.231 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.721 local terms energy: -63.061292 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -179.975333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.975333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.589142 (E_RNA) where: Base-Base interactions energy: -118.682 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.028 local terms energy: -63.776588 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -176.722236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.722236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.616731 (E_RNA) where: Base-Base interactions energy: -113.823 where: short stacking energy: -60.417 Base-Backbone interact. energy: -0.631 local terms energy: -64.162739 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -19.061 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -162.778120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.778120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.622204 (E_RNA) where: Base-Base interactions energy: -110.136 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.121 local terms energy: -62.101210 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 6.844 (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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -139.486246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.486246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.466456 (E_RNA) where: Base-Base interactions energy: -84.322 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.094 local terms energy: -60.463139 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -148.716497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.716497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.663623 (E_RNA) where: Base-Base interactions energy: -93.848 where: short stacking energy: -44.324 Base-Backbone interact. energy: -0.066 local terms energy: -61.750206 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 6.947 (S_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: 91 Temperature: 1.250000 Total energy: -153.268219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.268219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.856398 (E_RNA) where: Base-Base interactions energy: -99.949 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.031 local terms energy: -59.042904 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 5.588 (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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -107.081669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.081669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.397026 (E_RNA) where: Base-Base interactions energy: -68.059 where: short stacking energy: -24.722 Base-Backbone interact. energy: -0.079 local terms energy: -53.879095 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.169 Dist. restrs. and SS energy: 12.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -121.105978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.105978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.186312 (E_RNA) where: Base-Base interactions energy: -85.879 where: short stacking energy: -40.630 Base-Backbone interact. energy: -0.015 local terms energy: -49.857150 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -10.203 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 14.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -181.723519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.723519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.314346 (E_RNA) where: Base-Base interactions energy: -114.956 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.731 local terms energy: -67.627206 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -177.602607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.602607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.459947 (E_RNA) where: Base-Base interactions energy: -113.498 where: short stacking energy: -55.208 Base-Backbone interact. energy: -0.001 local terms energy: -65.961375 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 1.857 (S_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: 92 Temperature: 1.000000 Total energy: -179.058305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.058305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.321739 (E_RNA) where: Base-Base interactions energy: -119.106 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.000 local terms energy: -61.215127 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -18.698 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -172.650945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.650945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.197671 (E_RNA) where: Base-Base interactions energy: -106.439 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.009 local terms energy: -67.949073 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 1.547 (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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -156.928171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.928171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.160106 (E_RNA) where: Base-Base interactions energy: -100.041 where: short stacking energy: -42.292 Base-Backbone interact. energy: -0.023 local terms energy: -60.673224 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -154.166360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.166360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.518001 (E_RNA) where: Base-Base interactions energy: -102.542 where: short stacking energy: -43.353 Base-Backbone interact. energy: -0.009 local terms energy: -56.912264 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -153.381307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.381307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.624283 (E_RNA) where: Base-Base interactions energy: -92.768 where: short stacking energy: -52.462 Base-Backbone interact. energy: -0.497 local terms energy: -63.907207 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -147.473745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.473745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.731641 (E_RNA) where: Base-Base interactions energy: -94.508 where: short stacking energy: -48.307 Base-Backbone interact. energy: -0.608 local terms energy: -58.730332 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -118.855483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.855483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.360583 (E_RNA) where: Base-Base interactions energy: -79.741 where: short stacking energy: -29.767 Base-Backbone interact. energy: 1.009 local terms energy: -49.965198 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -2.444 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -115.077137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.077137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.661832 (E_RNA) where: Base-Base interactions energy: -63.723 where: short stacking energy: -24.841 Base-Backbone interact. energy: -0.002 local terms energy: -59.937194 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -11.897 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -184.145094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.145094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.027011 (E_RNA) where: Base-Base interactions energy: -120.695 where: short stacking energy: -47.930 Base-Backbone interact. energy: -0.589 local terms energy: -67.076535 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -186.432762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.432762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.542002 (E_RNA) where: Base-Base interactions energy: -113.024 where: short stacking energy: -60.924 Base-Backbone interact. energy: -0.003 local terms energy: -74.514951 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 1.109 (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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -177.316558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.316558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.286757 (E_RNA) where: Base-Base interactions energy: -111.421 where: short stacking energy: -58.112 Base-Backbone interact. energy: -0.000 local terms energy: -67.147179 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -171.563332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.563332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.871883 (E_RNA) where: Base-Base interactions energy: -108.696 where: short stacking energy: -56.816 Base-Backbone interact. energy: -0.002 local terms energy: -65.174197 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -155.330404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.330404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.454983 (E_RNA) where: Base-Base interactions energy: -102.900 where: short stacking energy: -42.594 Base-Backbone interact. energy: -1.330 local terms energy: -57.581470 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -156.249200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.249200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.547646 (E_RNA) where: Base-Base interactions energy: -101.426 where: short stacking energy: -44.530 Base-Backbone interact. energy: -0.433 local terms energy: -60.807782 where: bonds (distance) C4'-P energy: -8.721 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 5.298 (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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -159.638440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.638440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.882055 (E_RNA) where: Base-Base interactions energy: -108.373 where: short stacking energy: -51.628 Base-Backbone interact. energy: -0.393 local terms energy: -53.455728 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -161.133315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.133315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.321931 (E_RNA) where: Base-Base interactions energy: -104.234 where: short stacking energy: -50.544 Base-Backbone interact. energy: -0.003 local terms energy: -59.084253 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 2.189 (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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -116.494793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.494793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.824804 (E_RNA) where: Base-Base interactions energy: -72.771 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.019 local terms energy: -47.106172 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 3.330 (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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -104.817164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.817164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.139693 (E_RNA) where: Base-Base interactions energy: -63.071 where: short stacking energy: -32.645 Base-Backbone interact. energy: 0.397 local terms energy: -51.136041 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -189.614220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.614220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.062044 (E_RNA) where: Base-Base interactions energy: -119.377 where: short stacking energy: -58.226 Base-Backbone interact. energy: -0.556 local terms energy: -71.129059 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 1.448 (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: 94 Temperature: 0.950000 Total energy: -178.447628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.447628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.711198 (E_RNA) where: Base-Base interactions energy: -115.384 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.000 local terms energy: -65.327364 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 2.264 (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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -181.950285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.950285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.895565 (E_RNA) where: Base-Base interactions energy: -117.715 where: short stacking energy: -56.385 Base-Backbone interact. energy: -0.609 local terms energy: -66.570850 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 2.945 (S_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: 94 Temperature: 1.050000 Total energy: -168.098147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.098147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.780649 (E_RNA) where: Base-Base interactions energy: -106.631 where: short stacking energy: -43.915 Base-Backbone interact. energy: -0.106 local terms energy: -67.043712 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 5.683 (S_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: 94 Temperature: 1.100000 Total energy: -173.742238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.742238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.499068 (E_RNA) where: Base-Base interactions energy: -106.755 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.001 local terms energy: -69.440142 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -150.603985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.603985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.815125 (E_RNA) where: Base-Base interactions energy: -95.100 where: short stacking energy: -39.314 Base-Backbone interact. energy: -0.000 local terms energy: -62.012857 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -159.202426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.202426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.601886 (E_RNA) where: Base-Base interactions energy: -110.224 where: short stacking energy: -50.755 Base-Backbone interact. energy: -0.184 local terms energy: -55.989519 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -141.049573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.239362 (E_RNA) where: Base-Base interactions energy: -84.725 where: short stacking energy: -32.698 Base-Backbone interact. energy: -0.524 local terms energy: -62.124973 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -149.205821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.205821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.347146 (E_RNA) where: Base-Base interactions energy: -97.265 where: short stacking energy: -49.247 Base-Backbone interact. energy: -0.414 local terms energy: -57.668204 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 6.141 (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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -81.144194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.144194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.872223 (E_RNA) where: Base-Base interactions energy: -45.633 where: short stacking energy: -19.194 Base-Backbone interact. energy: -0.963 local terms energy: -43.275550 where: bonds (distance) C4'-P energy: -6.717 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 8.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -173.035817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.035817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.962319 (E_RNA) where: Base-Base interactions energy: -114.355 where: short stacking energy: -54.640 Base-Backbone interact. energy: -0.002 local terms energy: -60.965451 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -181.301935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.301935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.212787 (E_RNA) where: Base-Base interactions energy: -118.378 where: short stacking energy: -59.866 Base-Backbone interact. energy: -0.000 local terms energy: -64.635570 where: bonds (distance) C4'-P energy: -7.510 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.911 (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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -170.049146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.049146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.174159 (E_RNA) where: Base-Base interactions energy: -107.682 where: short stacking energy: -56.591 Base-Backbone interact. energy: -0.721 local terms energy: -65.771054 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -17.930 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -171.986886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.986886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.808669 (E_RNA) where: Base-Base interactions energy: -104.328 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.000 local terms energy: -69.480854 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -162.502570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.502570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.885176 (E_RNA) where: Base-Base interactions energy: -103.491 where: short stacking energy: -48.393 Base-Backbone interact. energy: 0.579 local terms energy: -64.227235 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -166.604474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.604474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.944726 (E_RNA) where: Base-Base interactions energy: -107.341 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.001 local terms energy: -60.602764 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -10.008 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -16.796 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -140.586698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.586698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.971909 (E_RNA) where: Base-Base interactions energy: -90.524 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.019 local terms energy: -56.636530 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -138.523145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.523145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.951715 (E_RNA) where: Base-Base interactions energy: -93.824 where: short stacking energy: -38.244 Base-Backbone interact. energy: 0.446 local terms energy: -58.349907 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 12.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -143.943206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.943206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.279816 (E_RNA) where: Base-Base interactions energy: -94.334 where: short stacking energy: -46.602 Base-Backbone interact. energy: -0.002 local terms energy: -53.943219 where: bonds (distance) C4'-P energy: -5.636 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -93.966554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.966554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.513118 (E_RNA) where: Base-Base interactions energy: -55.441 where: short stacking energy: -20.476 Base-Backbone interact. energy: -0.103 local terms energy: -50.969338 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 12.547 (S_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: 0.900000 Total energy: -182.415875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.415875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.396858 (E_RNA) where: Base-Base interactions energy: -114.757 where: short stacking energy: -56.983 Base-Backbone interact. energy: -0.320 local terms energy: -69.018532 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -172.660684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.660684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.650802 (E_RNA) where: Base-Base interactions energy: -108.431 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.002 local terms energy: -67.380382 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -176.690242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.690242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.616805 (E_RNA) where: Base-Base interactions energy: -112.475 where: short stacking energy: -55.752 Base-Backbone interact. energy: -0.001 local terms energy: -67.764354 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -171.842852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.842852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.357534 (E_RNA) where: Base-Base interactions energy: -108.714 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.000 local terms energy: -64.690805 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -170.288997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.288997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.585604 (E_RNA) where: Base-Base interactions energy: -114.495 where: short stacking energy: -59.997 Base-Backbone interact. energy: -0.220 local terms energy: -57.870627 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -8.729 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -148.895146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.895146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.918281 (E_RNA) where: Base-Base interactions energy: -98.571 where: short stacking energy: -39.877 Base-Backbone interact. energy: -0.008 local terms energy: -56.339078 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -145.704138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.704138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.448429 (E_RNA) where: Base-Base interactions energy: -89.923 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.007 local terms energy: -59.518396 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -146.994189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.994189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.178439 (E_RNA) where: Base-Base interactions energy: -92.765 where: short stacking energy: -47.081 Base-Backbone interact. energy: -0.741 local terms energy: -57.382112 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -116.735997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.735997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.311726 (E_RNA) where: Base-Base interactions energy: -65.122 where: short stacking energy: -30.143 Base-Backbone interact. energy: -0.224 local terms energy: -55.965045 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -100.186120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.186120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.244184 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -15.508 Base-Backbone interact. energy: 1.137 local terms energy: -46.126021 where: bonds (distance) C4'-P energy: -5.520 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 15.058 (S_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: 0.900000 Total energy: -180.278710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.278710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.176606 (E_RNA) where: Base-Base interactions energy: -114.941 where: short stacking energy: -56.284 Base-Backbone interact. energy: -0.575 local terms energy: -66.660996 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -166.213932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.213932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.276493 (E_RNA) where: Base-Base interactions energy: -112.444 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.055 local terms energy: -60.789660 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -9.966 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -167.644154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.644154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.414196 (E_RNA) where: Base-Base interactions energy: -104.408 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.156 local terms energy: -66.719651 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -157.287205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.287205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.585089 (E_RNA) where: Base-Base interactions energy: -104.310 where: short stacking energy: -44.137 Base-Backbone interact. energy: -0.078 local terms energy: -55.197717 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -6.893 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 2.298 (S_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: 97 Temperature: 1.100000 Total energy: -161.631899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.631899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.615994 (E_RNA) where: Base-Base interactions energy: -99.423 where: short stacking energy: -50.630 Base-Backbone interact. energy: -0.229 local terms energy: -67.474194 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -153.001119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.001119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.726770 (E_RNA) where: Base-Base interactions energy: -99.821 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.188 local terms energy: -57.794547 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 4.726 (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: 97 Temperature: 1.200000 Total energy: -135.566265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.566265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.344731 (E_RNA) where: Base-Base interactions energy: -84.846 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.007 local terms energy: -59.209948 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -144.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.991565 (E_RNA) where: Base-Base interactions energy: -94.504 where: short stacking energy: -41.957 Base-Backbone interact. energy: -0.554 local terms energy: -60.237798 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 10.309 (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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -139.052951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.052951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.496255 (E_RNA) where: Base-Base interactions energy: -90.568 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.001 local terms energy: -56.477154 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -105.905972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.905972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.183392 (E_RNA) where: Base-Base interactions energy: -67.041 where: short stacking energy: -25.981 Base-Backbone interact. energy: -1.452 local terms energy: -50.690320 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 13.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -176.936243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.936243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.371451 (E_RNA) where: Base-Base interactions energy: -112.085 where: short stacking energy: -47.735 Base-Backbone interact. energy: -0.598 local terms energy: -67.688593 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -173.299822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.299822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.748774 (E_RNA) where: Base-Base interactions energy: -112.301 where: short stacking energy: -55.162 Base-Backbone interact. energy: -0.004 local terms energy: -66.119954 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -10.291 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -179.574870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.574870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.237125 (E_RNA) where: Base-Base interactions energy: -115.103 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.003 local terms energy: -66.131592 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 1.662 (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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -178.918741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.918741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.112649 (E_RNA) where: Base-Base interactions energy: -111.347 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.336 local terms energy: -69.480594 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 2.194 (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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -159.889542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.889542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.261864 (E_RNA) where: Base-Base interactions energy: -106.690 where: short stacking energy: -48.642 Base-Backbone interact. energy: -0.019 local terms energy: -59.553113 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -168.535682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.535682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.827070 (E_RNA) where: Base-Base interactions energy: -104.570 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.025 local terms energy: -65.232334 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -145.566451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.566451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.548998 (E_RNA) where: Base-Base interactions energy: -101.015 where: short stacking energy: -36.338 Base-Backbone interact. energy: -0.144 local terms energy: -55.151692 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -131.714964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.714964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.700430 (E_RNA) where: Base-Base interactions energy: -86.706 where: short stacking energy: -40.118 Base-Backbone interact. energy: -0.069 local terms energy: -51.926192 where: bonds (distance) C4'-P energy: -10.498 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 6.985 (S_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: 98 Temperature: 1.300000 Total energy: -152.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.030171 (E_RNA) where: Base-Base interactions energy: -99.829 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.008 local terms energy: -55.969453 where: bonds (distance) C4'-P energy: -1.818 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -113.199703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.199703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.249942 (E_RNA) where: Base-Base interactions energy: -79.507 where: short stacking energy: -39.926 Base-Backbone interact. energy: 2.157 local terms energy: -46.899818 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 11.050 (S_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: 99 Temperature: 0.900000 Total energy: -191.965856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.965856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.655212 (E_RNA) where: Base-Base interactions energy: -116.096 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.000 local terms energy: -76.587649 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -178.611397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.611397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.833541 (E_RNA) where: Base-Base interactions energy: -114.139 where: short stacking energy: -57.089 Base-Backbone interact. energy: -0.000 local terms energy: -65.827854 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 1.222 (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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -157.761761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.761761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.609770 (E_RNA) where: Base-Base interactions energy: -108.401 where: short stacking energy: -42.591 Base-Backbone interact. energy: -0.632 local terms energy: -54.623693 where: bonds (distance) C4'-P energy: -7.645 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -181.625584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.625584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.856914 (E_RNA) where: Base-Base interactions energy: -115.328 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.002 local terms energy: -68.507679 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -164.479577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.479577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.890963 (E_RNA) where: Base-Base interactions energy: -102.298 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.409 local terms energy: -67.891013 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -133.476552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.476552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.504164 (E_RNA) where: Base-Base interactions energy: -82.726 where: short stacking energy: -38.383 Base-Backbone interact. energy: 1.318 local terms energy: -55.255958 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -142.716850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.716850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.472729 (E_RNA) where: Base-Base interactions energy: -85.984 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.005 local terms energy: -60.614706 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -10.282 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -126.557477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.557477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.936555 (E_RNA) where: Base-Base interactions energy: -82.659 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.112 local terms energy: -54.215266 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -123.291775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.291775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.603668 (E_RNA) where: Base-Base interactions energy: -75.073 where: short stacking energy: -35.192 Base-Backbone interact. energy: -0.254 local terms energy: -58.024605 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -120.025729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.896046 (E_RNA) where: Base-Base interactions energy: -86.960 where: short stacking energy: -28.701 Base-Backbone interact. energy: 1.259 local terms energy: -46.194667 where: bonds (distance) C4'-P energy: -5.515 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 11.870 (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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -182.349535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.349535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.094236 (E_RNA) where: Base-Base interactions energy: -114.139 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.040 local terms energy: -69.915125 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -178.365563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.365563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.711470 (E_RNA) where: Base-Base interactions energy: -113.871 where: short stacking energy: -56.718 Base-Backbone interact. energy: -0.000 local terms energy: -66.203802 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 1.346 (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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -172.585023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.585023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.662078 (E_RNA) where: Base-Base interactions energy: -113.486 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.790 local terms energy: -60.145732 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -165.083224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.083224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.155459 (E_RNA) where: Base-Base interactions energy: -108.634 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.010 local terms energy: -60.960076 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -167.814706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.814706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.265449 (E_RNA) where: Base-Base interactions energy: -109.609 where: short stacking energy: -54.232 Base-Backbone interact. energy: -0.064 local terms energy: -60.651777 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -143.731233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.731233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.924912 (E_RNA) where: Base-Base interactions energy: -103.194 where: short stacking energy: -38.691 Base-Backbone interact. energy: -0.004 local terms energy: -52.269210 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -1.675 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -144.564328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.564328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.327711 (E_RNA) where: Base-Base interactions energy: -85.902 where: short stacking energy: -47.923 Base-Backbone interact. energy: -0.013 local terms energy: -63.618789 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -139.947180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.947180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.325591 (E_RNA) where: Base-Base interactions energy: -96.004 where: short stacking energy: -37.817 Base-Backbone interact. energy: -0.020 local terms energy: -51.301750 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -5.466 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -141.847024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.847024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.694726 (E_RNA) where: Base-Base interactions energy: -91.203 where: short stacking energy: -37.357 Base-Backbone interact. energy: -0.101 local terms energy: -54.390927 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 3.848 (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: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -110.481533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.481533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.236739 (E_RNA) where: Base-Base interactions energy: -68.465 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.131 local terms energy: -48.640885 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -181.719969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.719969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.894228 (E_RNA) where: Base-Base interactions energy: -118.207 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.368 local terms energy: -64.845910 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -182.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.758329 (E_RNA) where: Base-Base interactions energy: -114.233 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.000 local terms energy: -69.525275 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 1.717 (S_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: 101 Temperature: 1.000000 Total energy: -173.772851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.772851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.751654 (E_RNA) where: Base-Base interactions energy: -110.318 where: short stacking energy: -56.876 Base-Backbone interact. energy: -0.000 local terms energy: -65.433113 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -169.578909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.578909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.182136 (E_RNA) where: Base-Base interactions energy: -99.997 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.003 local terms energy: -71.613446 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -165.695474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.695474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.012074 (E_RNA) where: Base-Base interactions energy: -100.767 where: short stacking energy: -54.208 Base-Backbone interact. energy: -0.000 local terms energy: -67.631411 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -128.709111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.709111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.417342 (E_RNA) where: Base-Base interactions energy: -82.347 where: short stacking energy: -34.649 Base-Backbone interact. energy: -0.035 local terms energy: -54.036051 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 7.708 (S_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: 101 Temperature: 1.200000 Total energy: -147.804737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.804737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.197148 (E_RNA) where: Base-Base interactions energy: -101.558 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.019 local terms energy: -53.697148 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -144.754660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.754660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.622810 (E_RNA) where: Base-Base interactions energy: -91.765 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.637 local terms energy: -57.221552 where: bonds (distance) C4'-P energy: -9.336 bonds (distance) P-C4' energy: -10.295 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 4.868 (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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -131.981107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.981107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.491973 (E_RNA) where: Base-Base interactions energy: -84.931 where: short stacking energy: -39.136 Base-Backbone interact. energy: -0.043 local terms energy: -56.764659 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -1.815 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 9.511 (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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -123.819671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.819671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.625140 (E_RNA) where: Base-Base interactions energy: -79.511 where: short stacking energy: -38.998 Base-Backbone interact. energy: -0.157 local terms energy: -50.284888 where: bonds (distance) C4'-P energy: -8.988 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -184.033980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.033980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.039475 (E_RNA) where: Base-Base interactions energy: -116.086 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.010 local terms energy: -69.943097 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 2.005 (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: 102 Temperature: 0.950000 Total energy: -176.239686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.239686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.439084 (E_RNA) where: Base-Base interactions energy: -111.320 where: short stacking energy: -54.801 Base-Backbone interact. energy: -0.043 local terms energy: -68.027072 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -180.495055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.495055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.270077 (E_RNA) where: Base-Base interactions energy: -117.029 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.009 local terms energy: -66.232369 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 2.775 (S_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: 102 Temperature: 1.050000 Total energy: -164.044232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.044232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.001683 (E_RNA) where: Base-Base interactions energy: -109.617 where: short stacking energy: -49.994 Base-Backbone interact. energy: -0.004 local terms energy: -57.381238 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -17.611 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -144.235263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.235263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.306136 (E_RNA) where: Base-Base interactions energy: -90.477 where: short stacking energy: -45.360 Base-Backbone interact. energy: -0.026 local terms energy: -60.714707 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -138.555416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.555416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.957099 (E_RNA) where: Base-Base interactions energy: -91.017 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.150 local terms energy: -55.790286 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -8.589 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -145.940778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.940778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.633344 (E_RNA) where: Base-Base interactions energy: -92.624 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.001 local terms energy: -59.237664 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -149.046120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.046120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.371192 (E_RNA) where: Base-Base interactions energy: -97.877 where: short stacking energy: -46.423 Base-Backbone interact. energy: -0.007 local terms energy: -56.980636 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -135.411474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.411474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.522002 (E_RNA) where: Base-Base interactions energy: -95.204 where: short stacking energy: -36.292 Base-Backbone interact. energy: -0.138 local terms energy: -47.180097 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -7.810 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -10.959 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: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -112.472599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.472599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.543620 (E_RNA) where: Base-Base interactions energy: -71.293 where: short stacking energy: -33.129 Base-Backbone interact. energy: -0.185 local terms energy: -53.031309 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 11.071 (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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -180.296396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.296396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.969435 (E_RNA) where: Base-Base interactions energy: -114.722 where: short stacking energy: -56.260 Base-Backbone interact. energy: -0.002 local terms energy: -67.426099 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -176.273888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.273888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.565169 (E_RNA) where: Base-Base interactions energy: -109.363 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.288 local terms energy: -69.722328 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -160.961926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.961926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.550434 (E_RNA) where: Base-Base interactions energy: -99.881 where: short stacking energy: -45.523 Base-Backbone interact. energy: -0.630 local terms energy: -64.036910 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -9.798 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -153.385625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.385625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.179477 (E_RNA) where: Base-Base interactions energy: -100.472 where: short stacking energy: -47.278 Base-Backbone interact. energy: -0.582 local terms energy: -58.928636 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -158.351073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.351073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.827372 (E_RNA) where: Base-Base interactions energy: -101.335 where: short stacking energy: -49.867 Base-Backbone interact. energy: -0.099 local terms energy: -59.393862 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 2.476 (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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -138.926422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.926422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.691740 (E_RNA) where: Base-Base interactions energy: -88.566 where: short stacking energy: -37.190 Base-Backbone interact. energy: -0.001 local terms energy: -56.220596 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -137.493873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.493873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.843556 (E_RNA) where: Base-Base interactions energy: -87.649 where: short stacking energy: -34.591 Base-Backbone interact. energy: -0.891 local terms energy: -56.854194 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -119.712872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.712872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.953356 (E_RNA) where: Base-Base interactions energy: -76.150 where: short stacking energy: -30.123 Base-Backbone interact. energy: -0.062 local terms energy: -55.741092 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 12.240 (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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -110.400960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.400960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.887655 (E_RNA) where: Base-Base interactions energy: -76.449 where: short stacking energy: -31.644 Base-Backbone interact. energy: 1.401 local terms energy: -44.839653 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -6.581 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 9.487 (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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -124.123077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.123077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.897140 (E_RNA) where: Base-Base interactions energy: -82.202 where: short stacking energy: -40.216 Base-Backbone interact. energy: 1.140 local terms energy: -50.834750 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 7.774 (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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -181.422786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.422786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.119978 (E_RNA) where: Base-Base interactions energy: -119.917 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.001 local terms energy: -63.550509 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 1.697 (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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -170.478796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.478796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.567919 (E_RNA) where: Base-Base interactions energy: -109.043 where: short stacking energy: -58.508 Base-Backbone interact. energy: -0.022 local terms energy: -67.368954 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -173.120155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.120155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.121968 (E_RNA) where: Base-Base interactions energy: -107.699 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.001 local terms energy: -68.422281 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 3.002 (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: 104 Temperature: 1.050000 Total energy: -162.077304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.077304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.016088 (E_RNA) where: Base-Base interactions energy: -103.309 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.100 local terms energy: -63.890359 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -164.167387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.167387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.809456 (E_RNA) where: Base-Base interactions energy: -104.454 where: short stacking energy: -46.887 Base-Backbone interact. energy: -0.488 local terms energy: -61.867040 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 2.642 (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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -153.020870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.020870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.301970 (E_RNA) where: Base-Base interactions energy: -101.419 where: short stacking energy: -44.586 Base-Backbone interact. energy: -0.611 local terms energy: -55.272063 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -6.275 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -17.765 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -161.888563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.888563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.507166 (E_RNA) where: Base-Base interactions energy: -105.931 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.007 local terms energy: -60.313476 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -126.676141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.676141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.979732 (E_RNA) where: Base-Base interactions energy: -82.072 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.130 local terms energy: -50.487475 where: bonds (distance) C4'-P energy: -7.919 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -138.623576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.623576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.107840 (E_RNA) where: Base-Base interactions energy: -98.745 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.046 local terms energy: -48.792741 where: bonds (distance) C4'-P energy: -4.380 bonds (distance) P-C4' energy: -8.235 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -137.262724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.262724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.710703 (E_RNA) where: Base-Base interactions energy: -83.800 where: short stacking energy: -46.841 Base-Backbone interact. energy: -0.044 local terms energy: -56.867104 where: bonds (distance) C4'-P energy: -7.624 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -176.121728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.121728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.510844 (E_RNA) where: Base-Base interactions energy: -114.142 where: short stacking energy: -48.858 Base-Backbone interact. energy: -1.195 local terms energy: -67.590191 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -180.185611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.185611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.976637 (E_RNA) where: Base-Base interactions energy: -116.041 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.003 local terms energy: -66.569833 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -166.132367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.132367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.384846 (E_RNA) where: Base-Base interactions energy: -111.835 where: short stacking energy: -47.443 Base-Backbone interact. energy: 0.315 local terms energy: -59.107294 where: bonds (distance) C4'-P energy: -5.780 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -164.318562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.318562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.878566 (E_RNA) where: Base-Base interactions energy: -100.669 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.000 local terms energy: -67.209025 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 3.560 (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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -163.152640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.152640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.209284 (E_RNA) where: Base-Base interactions energy: -109.543 where: short stacking energy: -51.250 Base-Backbone interact. energy: -0.001 local terms energy: -57.370263 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -158.526983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.526983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.793244 (E_RNA) where: Base-Base interactions energy: -107.341 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.029 local terms energy: -54.423734 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 3.266 (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: 105 Temperature: 1.200000 Total energy: -145.881704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.881704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.472181 (E_RNA) where: Base-Base interactions energy: -93.384 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.066 local terms energy: -60.638347 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -148.037080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.037080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.173602 (E_RNA) where: Base-Base interactions energy: -103.119 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.089 local terms energy: -50.568417 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -0.418 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -132.280711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.280711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.352906 (E_RNA) where: Base-Base interactions energy: -89.325 where: short stacking energy: -45.148 Base-Backbone interact. energy: -0.042 local terms energy: -52.985596 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 10.072 (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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -133.799754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.799754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.279802 (E_RNA) where: Base-Base interactions energy: -84.716 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.001 local terms energy: -54.562766 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 5.480 (S_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: 106 Temperature: 0.900000 Total energy: -181.709631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.709631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.041680 (E_RNA) where: Base-Base interactions energy: -117.377 where: short stacking energy: -61.043 Base-Backbone interact. energy: -0.332 local terms energy: -66.308625 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -173.549554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.549554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.618720 (E_RNA) where: Base-Base interactions energy: -104.908 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.099 local terms energy: -75.182937 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -167.235043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.235043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.718841 (E_RNA) where: Base-Base interactions energy: -102.876 where: short stacking energy: -49.217 Base-Backbone interact. energy: -0.000 local terms energy: -66.981916 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -176.492453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.492453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.968170 (E_RNA) where: Base-Base interactions energy: -110.313 where: short stacking energy: -51.678 Base-Backbone interact. energy: -0.006 local terms energy: -70.025158 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 3.476 (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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -158.985190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.985190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.875355 (E_RNA) where: Base-Base interactions energy: -104.521 where: short stacking energy: -40.292 Base-Backbone interact. energy: -0.559 local terms energy: -59.795487 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 5.890 (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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -143.738672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.738672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.873120 (E_RNA) where: Base-Base interactions energy: -89.739 where: short stacking energy: -42.042 Base-Backbone interact. energy: -0.024 local terms energy: -57.924536 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -152.092882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.092882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.646580 (E_RNA) where: Base-Base interactions energy: -93.786 where: short stacking energy: -36.760 Base-Backbone interact. energy: -0.000 local terms energy: -59.859667 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -8.068 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 1.554 (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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -132.097440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.097440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.148382 (E_RNA) where: Base-Base interactions energy: -91.543 where: short stacking energy: -46.309 Base-Backbone interact. energy: -0.132 local terms energy: -55.174893 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 14.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -132.882925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.882925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.781913 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.112 local terms energy: -53.354540 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 5.899 (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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -121.452302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.452302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.384348 (E_RNA) where: Base-Base interactions energy: -81.320 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.127 local terms energy: -45.937869 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -1.198 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 5.932 (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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -185.119727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.119727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.922831 (E_RNA) where: Base-Base interactions energy: -114.850 where: short stacking energy: -58.332 Base-Backbone interact. energy: -0.000 local terms energy: -72.260623 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 1.803 (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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -173.309178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.309178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.912565 (E_RNA) where: Base-Base interactions energy: -109.295 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.000 local terms energy: -70.204836 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -178.882259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.882259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.812045 (E_RNA) where: Base-Base interactions energy: -110.609 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.000 local terms energy: -69.203051 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -165.028017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.028017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.497106 (E_RNA) where: Base-Base interactions energy: -108.492 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.061 local terms energy: -60.944396 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 4.469 (S_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: 107 Temperature: 1.100000 Total energy: -164.117844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.117844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.492977 (E_RNA) where: Base-Base interactions energy: -109.904 where: short stacking energy: -48.039 Base-Backbone interact. energy: -0.990 local terms energy: -57.598957 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 4.375 (S_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: 1.150000 Total energy: -139.778128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.778128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.441534 (E_RNA) where: Base-Base interactions energy: -88.139 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.071 local terms energy: -59.022752 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -145.490221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.490221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.908974 (E_RNA) where: Base-Base interactions energy: -96.990 where: short stacking energy: -38.879 Base-Backbone interact. energy: -0.002 local terms energy: -55.325312 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -149.460901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.460901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.058771 (E_RNA) where: Base-Base interactions energy: -98.561 where: short stacking energy: -46.819 Base-Backbone interact. energy: -0.131 local terms energy: -60.372776 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -130.145528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.145528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.866053 (E_RNA) where: Base-Base interactions energy: -87.264 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.170 local terms energy: -48.431512 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -120.453322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.453322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.307806 (E_RNA) where: Base-Base interactions energy: -82.676 where: short stacking energy: -25.158 Base-Backbone interact. energy: -0.542 local terms energy: -47.548708 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -176.483483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.483483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.719522 (E_RNA) where: Base-Base interactions energy: -110.573 where: short stacking energy: -52.694 Base-Backbone interact. energy: -0.616 local terms energy: -69.027227 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -178.524853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.524853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.629725 (E_RNA) where: Base-Base interactions energy: -111.750 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.168 local terms energy: -69.324586 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -168.069059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.069059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.062073 (E_RNA) where: Base-Base interactions energy: -103.582 where: short stacking energy: -48.512 Base-Backbone interact. energy: -0.568 local terms energy: -68.911756 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 4.993 (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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -173.987170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.987170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.589915 (E_RNA) where: Base-Base interactions energy: -111.115 where: short stacking energy: -55.146 Base-Backbone interact. energy: -0.000 local terms energy: -65.475201 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 2.603 (S_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: 1.100000 Total energy: -164.997352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.997352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.338663 (E_RNA) where: Base-Base interactions energy: -102.834 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.001 local terms energy: -67.503897 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 5.341 (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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -156.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.238670 (E_RNA) where: Base-Base interactions energy: -102.373 where: short stacking energy: -47.520 Base-Backbone interact. energy: -0.198 local terms energy: -56.291162 where: bonds (distance) C4'-P energy: -4.191 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -148.800557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.800557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.031755 (E_RNA) where: Base-Base interactions energy: -91.098 where: short stacking energy: -43.115 Base-Backbone interact. energy: -0.003 local terms energy: -61.931120 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 4.231 (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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -128.635163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.635163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.787140 (E_RNA) where: Base-Base interactions energy: -76.193 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.190 local terms energy: -62.404468 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 10.152 (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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -140.568788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.568788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.050914 (E_RNA) where: Base-Base interactions energy: -94.082 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.003 local terms energy: -52.104984 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -146.465036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.465036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.846627 (E_RNA) where: Base-Base interactions energy: -89.922 where: short stacking energy: -40.721 Base-Backbone interact. energy: -0.658 local terms energy: -60.273449 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -179.936355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.936355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.586138 (E_RNA) where: Base-Base interactions energy: -115.504 where: short stacking energy: -54.036 Base-Backbone interact. energy: -0.333 local terms energy: -68.451910 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -186.486668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.486668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.556301 (E_RNA) where: Base-Base interactions energy: -115.801 where: short stacking energy: -57.272 Base-Backbone interact. energy: -0.000 local terms energy: -72.047572 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -175.228217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.228217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.785553 (E_RNA) where: Base-Base interactions energy: -116.833 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.342 local terms energy: -60.746983 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -8.527 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -167.817875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.817875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.445673 (E_RNA) where: Base-Base interactions energy: -111.011 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.507 local terms energy: -60.927696 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 4.628 (S_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: 1.100000 Total energy: -160.105407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.105407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.117187 (E_RNA) where: Base-Base interactions energy: -102.275 where: short stacking energy: -46.952 Base-Backbone interact. energy: -0.811 local terms energy: -59.119734 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -152.517687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.517687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.000067 (E_RNA) where: Base-Base interactions energy: -91.237 where: short stacking energy: -50.427 Base-Backbone interact. energy: -0.151 local terms energy: -64.612187 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 3.482 (S_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: 109 Temperature: 1.200000 Total energy: -158.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.888328 (E_RNA) where: Base-Base interactions energy: -105.158 where: short stacking energy: -48.510 Base-Backbone interact. energy: -0.001 local terms energy: -56.174917 where: bonds (distance) C4'-P energy: -3.818 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 2.105 (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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -150.870091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.870091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.525632 (E_RNA) where: Base-Base interactions energy: -92.568 where: short stacking energy: -44.760 Base-Backbone interact. energy: -0.003 local terms energy: -60.953783 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -17.245 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -119.186396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.186396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357716 (E_RNA) where: Base-Base interactions energy: -76.522 where: short stacking energy: -30.712 Base-Backbone interact. energy: -0.341 local terms energy: -51.495640 where: bonds (distance) C4'-P energy: -5.636 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 9.171 (S_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: 109 Temperature: 1.350000 Total energy: -131.991915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.991915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.096668 (E_RNA) where: Base-Base interactions energy: -75.923 where: short stacking energy: -41.711 Base-Backbone interact. energy: -0.244 local terms energy: -60.929637 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -176.166769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.166769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.797375 (E_RNA) where: Base-Base interactions energy: -113.026 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.295 local terms energy: -67.166121 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -177.999013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.999013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.207215 (E_RNA) where: Base-Base interactions energy: -111.240 where: short stacking energy: -47.878 Base-Backbone interact. energy: -0.574 local terms energy: -68.729112 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -184.811543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.811543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.599124 (E_RNA) where: Base-Base interactions energy: -118.995 where: short stacking energy: -57.744 Base-Backbone interact. energy: -0.000 local terms energy: -67.603693 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 1.788 (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: 1.050000 Total energy: -174.768639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.768639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.625517 (E_RNA) where: Base-Base interactions energy: -111.642 where: short stacking energy: -56.597 Base-Backbone interact. energy: -0.009 local terms energy: -65.856248 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -167.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.590804 (E_RNA) where: Base-Base interactions energy: -108.680 where: short stacking energy: -49.112 Base-Backbone interact. energy: -0.134 local terms energy: -63.850457 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -154.897424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.897424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.607195 (E_RNA) where: Base-Base interactions energy: -98.053 where: short stacking energy: -40.905 Base-Backbone interact. energy: -0.168 local terms energy: -63.385797 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 6.710 (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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -139.046922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.046922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.445213 (E_RNA) where: Base-Base interactions energy: -97.006 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.518 local terms energy: -47.921025 where: bonds (distance) C4'-P energy: -8.990 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -4.967 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -13.596 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -134.225556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.225556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.787085 (E_RNA) where: Base-Base interactions energy: -91.294 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.198 local terms energy: -47.338771 where: bonds (distance) C4'-P energy: -8.225 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 4.562 (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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -131.824016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.824016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.722122 (E_RNA) where: Base-Base interactions energy: -78.697 where: short stacking energy: -40.655 Base-Backbone interact. energy: -0.000 local terms energy: -58.550795 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 4.898 (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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -124.593806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.593806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.671046 (E_RNA) where: Base-Base interactions energy: -82.960 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.007 local terms energy: -54.889528 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -168.897479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.897479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.253350 (E_RNA) where: Base-Base interactions energy: -111.449 where: short stacking energy: -59.188 Base-Backbone interact. energy: -0.148 local terms energy: -60.389175 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -171.917767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.917767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.538257 (E_RNA) where: Base-Base interactions energy: -107.550 where: short stacking energy: -57.033 Base-Backbone interact. energy: -0.290 local terms energy: -65.712791 where: bonds (distance) C4'-P energy: -8.783 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -175.841708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.841708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.031489 (E_RNA) where: Base-Base interactions energy: -119.768 where: short stacking energy: -53.607 Base-Backbone interact. energy: -0.044 local terms energy: -63.219916 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -167.842096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.842096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.532408 (E_RNA) where: Base-Base interactions energy: -109.299 where: short stacking energy: -57.959 Base-Backbone interact. energy: -0.000 local terms energy: -61.519661 where: bonds (distance) C4'-P energy: -5.898 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -163.044943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.044943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.555582 (E_RNA) where: Base-Base interactions energy: -112.387 where: short stacking energy: -50.187 Base-Backbone interact. energy: -0.005 local terms energy: -58.518214 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -147.561668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.561668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.957977 (E_RNA) where: Base-Base interactions energy: -94.525 where: short stacking energy: -39.461 Base-Backbone interact. energy: -0.730 local terms energy: -56.703073 where: bonds (distance) C4'-P energy: -4.466 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 4.396 (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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -139.043829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.043829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.706642 (E_RNA) where: Base-Base interactions energy: -86.957 where: short stacking energy: -38.986 Base-Backbone interact. energy: -0.014 local terms energy: -58.735696 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 6.663 (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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -137.103029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.103029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.209231 (E_RNA) where: Base-Base interactions energy: -93.039 where: short stacking energy: -39.093 Base-Backbone interact. energy: -0.041 local terms energy: -51.129055 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -12.135 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -127.345925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.345925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.382590 (E_RNA) where: Base-Base interactions energy: -76.885 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.028 local terms energy: -57.319259 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -7.347 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -124.331613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.331613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.854428 (E_RNA) where: Base-Base interactions energy: -83.431 where: short stacking energy: -40.863 Base-Backbone interact. energy: -0.002 local terms energy: -46.113908 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -10.266 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -2.109 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -186.168763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.168763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.723324 (E_RNA) where: Base-Base interactions energy: -119.176 where: short stacking energy: -61.583 Base-Backbone interact. energy: -0.001 local terms energy: -68.546744 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -176.688552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.688552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.233607 (E_RNA) where: Base-Base interactions energy: -107.503 where: short stacking energy: -56.466 Base-Backbone interact. energy: -0.017 local terms energy: -71.012983 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 1.545 (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: 112 Temperature: 1.000000 Total energy: -173.883118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.883118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.698167 (E_RNA) where: Base-Base interactions energy: -115.932 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.017 local terms energy: -61.299628 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -175.178379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.178379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.874562 (E_RNA) where: Base-Base interactions energy: -112.864 where: short stacking energy: -50.577 Base-Backbone interact. energy: -0.415 local terms energy: -68.235797 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -170.491076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.491076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.477987 (E_RNA) where: Base-Base interactions energy: -110.846 where: short stacking energy: -54.033 Base-Backbone interact. energy: -0.154 local terms energy: -61.478457 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 1.987 (S_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: 112 Temperature: 1.150000 Total energy: -158.532414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.532414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.091459 (E_RNA) where: Base-Base interactions energy: -97.103 where: short stacking energy: -49.995 Base-Backbone interact. energy: -0.216 local terms energy: -65.289653 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -9.627 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -140.835748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.835748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.778243 (E_RNA) where: Base-Base interactions energy: -89.344 where: short stacking energy: -43.897 Base-Backbone interact. energy: -0.247 local terms energy: -58.187242 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -13.476 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -133.168257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.168257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.676360 (E_RNA) where: Base-Base interactions energy: -85.727 where: short stacking energy: -46.951 Base-Backbone interact. energy: -0.011 local terms energy: -55.228096 where: bonds (distance) C4'-P energy: -3.634 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -121.548694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.548694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.903571 (E_RNA) where: Base-Base interactions energy: -88.119 where: short stacking energy: -36.241 Base-Backbone interact. energy: -0.068 local terms energy: -44.790516 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 11.355 (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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -121.963356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.963356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.588274 (E_RNA) where: Base-Base interactions energy: -74.758 where: short stacking energy: -33.121 Base-Backbone interact. energy: -1.123 local terms energy: -53.706675 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -12.253 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: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -188.511132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.511132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.016037 (E_RNA) where: Base-Base interactions energy: -119.809 where: short stacking energy: -62.652 Base-Backbone interact. energy: -0.001 local terms energy: -70.205186 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 1.505 (S_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: 113 Temperature: 0.950000 Total energy: -171.861978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.861978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.768547 (E_RNA) where: Base-Base interactions energy: -108.384 where: short stacking energy: -52.734 Base-Backbone interact. energy: -0.538 local terms energy: -67.846275 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -181.606248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.606248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.115028 (E_RNA) where: Base-Base interactions energy: -117.295 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.615 local terms energy: -66.806653 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -165.327432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.327432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.351196 (E_RNA) where: Base-Base interactions energy: -108.281 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.278 local terms energy: -61.365823 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 4.024 (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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -154.820715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.820715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.477533 (E_RNA) where: Base-Base interactions energy: -101.918 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.517 local terms energy: -57.227500 where: bonds (distance) C4'-P energy: -5.843 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -159.941910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.941910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.204486 (E_RNA) where: Base-Base interactions energy: -104.849 where: short stacking energy: -49.860 Base-Backbone interact. energy: -0.763 local terms energy: -60.680562 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 6.263 (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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -156.090454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.090454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.506748 (E_RNA) where: Base-Base interactions energy: -98.268 where: short stacking energy: -49.068 Base-Backbone interact. energy: -0.003 local terms energy: -62.597469 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -136.670694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.814964 (E_RNA) where: Base-Base interactions energy: -87.647 where: short stacking energy: -31.604 Base-Backbone interact. energy: -0.121 local terms energy: -56.046861 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -134.510921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.510921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.264444 (E_RNA) where: Base-Base interactions energy: -89.634 where: short stacking energy: -42.775 Base-Backbone interact. energy: -0.021 local terms energy: -51.235860 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -0.629 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -126.755031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.755031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.959198 (E_RNA) where: Base-Base interactions energy: -79.407 where: short stacking energy: -45.193 Base-Backbone interact. energy: -0.009 local terms energy: -53.369184 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -179.731630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.731630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.516685 (E_RNA) where: Base-Base interactions energy: -112.548 where: short stacking energy: -60.240 Base-Backbone interact. energy: -0.034 local terms energy: -70.234375 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -165.288810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.288810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.307380 (E_RNA) where: Base-Base interactions energy: -105.109 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.643 local terms energy: -62.644219 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -167.162362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.162362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.789724 (E_RNA) where: Base-Base interactions energy: -111.960 where: short stacking energy: -56.480 Base-Backbone interact. energy: -0.087 local terms energy: -58.315911 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 2.627 (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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -162.540593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.540593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.859789 (E_RNA) where: Base-Base interactions energy: -99.893 where: short stacking energy: -51.497 Base-Backbone interact. energy: -0.000 local terms energy: -65.966709 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 3.319 (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: 114 Temperature: 1.100000 Total energy: -164.909870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.909870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.616564 (E_RNA) where: Base-Base interactions energy: -107.880 where: short stacking energy: -51.994 Base-Backbone interact. energy: -0.002 local terms energy: -62.734011 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 5.707 (S_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: 1.150000 Total energy: -154.831829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.831829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.060660 (E_RNA) where: Base-Base interactions energy: -102.624 where: short stacking energy: -50.939 Base-Backbone interact. energy: -0.171 local terms energy: -60.303478 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 8.229 (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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -125.877843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.877843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.417648 (E_RNA) where: Base-Base interactions energy: -87.831 where: short stacking energy: -39.856 Base-Backbone interact. energy: -0.052 local terms energy: -45.534577 where: bonds (distance) C4'-P energy: -4.125 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 7.540 (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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -126.464636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.464636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.258159 (E_RNA) where: Base-Base interactions energy: -86.313 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.636 local terms energy: -48.309092 where: bonds (distance) C4'-P energy: -5.923 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 8.794 (S_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: 114 Temperature: 1.300000 Total energy: -137.681917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.681917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.444738 (E_RNA) where: Base-Base interactions energy: -87.897 where: short stacking energy: -36.243 Base-Backbone interact. energy: -0.926 local terms energy: -57.075156 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -123.059810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.059810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.832883 (E_RNA) where: Base-Base interactions energy: -72.769 where: short stacking energy: -32.012 Base-Backbone interact. energy: -0.001 local terms energy: -57.198154 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -180.203524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.203524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.228510 (E_RNA) where: Base-Base interactions energy: -112.733 where: short stacking energy: -53.458 Base-Backbone interact. energy: -0.486 local terms energy: -71.071376 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -175.847779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.847779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.686719 (E_RNA) where: Base-Base interactions energy: -111.114 where: short stacking energy: -50.587 Base-Backbone interact. energy: -0.263 local terms energy: -69.310429 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -16.438 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -160.834109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.834109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123410 (E_RNA) where: Base-Base interactions energy: -103.754 where: short stacking energy: -52.267 Base-Backbone interact. energy: -0.498 local terms energy: -62.568155 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -169.021579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.021579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.181933 (E_RNA) where: Base-Base interactions energy: -113.560 where: short stacking energy: -57.293 Base-Backbone interact. energy: -0.052 local terms energy: -61.570260 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -161.734897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.734897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.157827 (E_RNA) where: Base-Base interactions energy: -95.173 where: short stacking energy: -41.395 Base-Backbone interact. energy: -0.574 local terms energy: -68.572618 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -163.350812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.350812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.528991 (E_RNA) where: Base-Base interactions energy: -105.002 where: short stacking energy: -51.467 Base-Backbone interact. energy: -1.074 local terms energy: -62.291939 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -144.263323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.263323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.980677 (E_RNA) where: Base-Base interactions energy: -96.931 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.222 local terms energy: -53.827701 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -12.157 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -144.869367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.869367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.413015 (E_RNA) where: Base-Base interactions energy: -87.927 where: short stacking energy: -45.656 Base-Backbone interact. energy: -0.002 local terms energy: -60.018219 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -129.963771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.963771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.751740 (E_RNA) where: Base-Base interactions energy: -84.024 where: short stacking energy: -34.096 Base-Backbone interact. energy: -0.054 local terms energy: -51.303116 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -120.610008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.610008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.306330 (E_RNA) where: Base-Base interactions energy: -79.100 where: short stacking energy: -39.521 Base-Backbone interact. energy: -0.061 local terms energy: -48.764941 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -1.623 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -179.445504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.445504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.163453 (E_RNA) where: Base-Base interactions energy: -113.586 where: short stacking energy: -56.879 Base-Backbone interact. energy: -0.702 local terms energy: -67.850189 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -174.854651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.854651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.371826 (E_RNA) where: Base-Base interactions energy: -109.609 where: short stacking energy: -54.552 Base-Backbone interact. energy: -0.280 local terms energy: -68.292541 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -173.253337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.253337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.187662 (E_RNA) where: Base-Base interactions energy: -109.084 where: short stacking energy: -47.219 Base-Backbone interact. energy: -0.009 local terms energy: -67.168811 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -158.691702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.691702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.746094 (E_RNA) where: Base-Base interactions energy: -93.487 where: short stacking energy: -49.298 Base-Backbone interact. energy: 0.280 local terms energy: -67.538502 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -165.320589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.320589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.488354 (E_RNA) where: Base-Base interactions energy: -105.142 where: short stacking energy: -42.412 Base-Backbone interact. energy: -0.013 local terms energy: -63.332601 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -154.961271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.961271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.878754 (E_RNA) where: Base-Base interactions energy: -104.465 where: short stacking energy: -45.040 Base-Backbone interact. energy: -0.004 local terms energy: -54.409028 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -9.812 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 3.917 (S_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: 116 Temperature: 1.200000 Total energy: -132.727181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.727181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.517748 (E_RNA) where: Base-Base interactions energy: -86.462 where: short stacking energy: -43.459 Base-Backbone interact. energy: -0.396 local terms energy: -50.496621 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -135.407136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.407136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.492637 (E_RNA) where: Base-Base interactions energy: -85.113 where: short stacking energy: -44.260 Base-Backbone interact. energy: -0.000 local terms energy: -58.037304 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -121.738063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.738063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.403095 (E_RNA) where: Base-Base interactions energy: -76.489 where: short stacking energy: -31.473 Base-Backbone interact. energy: -0.338 local terms energy: -59.811348 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 13.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -134.443815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.443815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.128731 (E_RNA) where: Base-Base interactions energy: -88.467 where: short stacking energy: -36.611 Base-Backbone interact. energy: -0.005 local terms energy: -49.657254 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -6.199 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 3.685 (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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -181.918166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.918166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.011753 (E_RNA) where: Base-Base interactions energy: -116.391 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.571 local terms energy: -67.316602 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 2.094 (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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -174.172322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.172322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.278956 (E_RNA) where: Base-Base interactions energy: -116.749 where: short stacking energy: -52.577 Base-Backbone interact. energy: -0.548 local terms energy: -60.709899 where: bonds (distance) C4'-P energy: -7.279 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -164.318338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.318338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.893009 (E_RNA) where: Base-Base interactions energy: -108.043 where: short stacking energy: -49.492 Base-Backbone interact. energy: -0.054 local terms energy: -61.795539 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 5.575 (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: 117 Temperature: 1.050000 Total energy: -166.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.330908 (E_RNA) where: Base-Base interactions energy: -101.342 where: short stacking energy: -52.774 Base-Backbone interact. energy: -0.042 local terms energy: -70.075662 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -156.225928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.225928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.808775 (E_RNA) where: Base-Base interactions energy: -96.024 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.127 local terms energy: -65.698680 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -153.036798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.036798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.645940 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -47.182 Base-Backbone interact. energy: -0.037 local terms energy: -57.260109 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 2.609 (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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -146.573543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.573543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.017645 (E_RNA) where: Base-Base interactions energy: -91.489 where: short stacking energy: -44.685 Base-Backbone interact. energy: -0.007 local terms energy: -58.670782 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -156.211364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.211364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.853567 (E_RNA) where: Base-Base interactions energy: -105.436 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.680 local terms energy: -59.122811 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -95.593797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.593797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.578634 (E_RNA) where: Base-Base interactions energy: -57.753 where: short stacking energy: -23.182 Base-Backbone interact. energy: -0.044 local terms energy: -49.231806 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 10.985 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -130.829685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.829685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.844716 (E_RNA) where: Base-Base interactions energy: -84.869 where: short stacking energy: -40.648 Base-Backbone interact. energy: 0.357 local terms energy: -52.332687 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -4.766 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -12.182 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -181.641395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.641395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.526327 (E_RNA) where: Base-Base interactions energy: -117.322 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.008 local terms energy: -66.275377 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -182.878441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.878441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.444525 (E_RNA) where: Base-Base interactions energy: -113.416 where: short stacking energy: -52.608 Base-Backbone interact. energy: -0.343 local terms energy: -72.564073 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 2.566 (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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -175.602128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.602128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.642079 (E_RNA) where: Base-Base interactions energy: -107.272 where: short stacking energy: -55.383 Base-Backbone interact. energy: -0.177 local terms energy: -70.193167 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 2.040 (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: 118 Temperature: 1.050000 Total energy: -179.233378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.233378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.588758 (E_RNA) where: Base-Base interactions energy: -115.928 where: short stacking energy: -57.715 Base-Backbone interact. energy: -0.022 local terms energy: -65.518105 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -156.973232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.973232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.950853 (E_RNA) where: Base-Base interactions energy: -94.812 where: short stacking energy: -42.607 Base-Backbone interact. energy: -0.342 local terms energy: -65.796814 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 3.978 (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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -148.337014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.337014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.504312 (E_RNA) where: Base-Base interactions energy: -94.820 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.042 local terms energy: -58.468397 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -141.362100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.362100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.457903 (E_RNA) where: Base-Base interactions energy: -93.013 where: short stacking energy: -42.508 Base-Backbone interact. energy: -0.484 local terms energy: -52.960553 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -13.879 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: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -125.745748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.745748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.709754 (E_RNA) where: Base-Base interactions energy: -79.151 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.511 local terms energy: -53.047605 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -138.713875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.713875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.513727 (E_RNA) where: Base-Base interactions energy: -79.216 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.003 local terms energy: -65.294505 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -15.543 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -94.152094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.152094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.072020 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -27.967 Base-Backbone interact. energy: -0.178 local terms energy: -39.036325 where: bonds (distance) C4'-P energy: -5.578 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -182.463920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.463920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.799770 (E_RNA) where: Base-Base interactions energy: -117.050 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.872 local terms energy: -67.708556 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -183.368839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.368839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.508470 (E_RNA) where: Base-Base interactions energy: -119.348 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.000 local terms energy: -65.160398 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -163.152897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.152897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.548430 (E_RNA) where: Base-Base interactions energy: -100.447 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.219 local terms energy: -66.882698 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -167.351085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.351085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.737157 (E_RNA) where: Base-Base interactions energy: -103.093 where: short stacking energy: -50.384 Base-Backbone interact. energy: -0.016 local terms energy: -65.628016 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -16.112 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: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -142.751710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.751710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.177156 (E_RNA) where: Base-Base interactions energy: -88.675 where: short stacking energy: -36.552 Base-Backbone interact. energy: -0.010 local terms energy: -61.493001 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -151.576944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.576944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.402145 (E_RNA) where: Base-Base interactions energy: -104.576 where: short stacking energy: -48.939 Base-Backbone interact. energy: -0.012 local terms energy: -52.814701 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -11.206 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -148.931041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.931041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.173215 (E_RNA) where: Base-Base interactions energy: -92.024 where: short stacking energy: -44.011 Base-Backbone interact. energy: -0.203 local terms energy: -58.946237 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -17.144 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: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -147.688377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.688377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183804 (E_RNA) where: Base-Base interactions energy: -94.537 where: short stacking energy: -37.246 Base-Backbone interact. energy: -0.009 local terms energy: -59.423167 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 5.495 (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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -129.668762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.668762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.540271 (E_RNA) where: Base-Base interactions energy: -81.110 where: short stacking energy: -36.864 Base-Backbone interact. energy: -0.128 local terms energy: -62.359461 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 11.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -77.556731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.556731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.881610 (E_RNA) where: Base-Base interactions energy: -54.610 where: short stacking energy: -29.333 Base-Backbone interact. energy: -0.112 local terms energy: -36.179399 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -3.058 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 12.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -177.168753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.168753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.713745 (E_RNA) where: Base-Base interactions energy: -115.569 where: short stacking energy: -57.238 Base-Backbone interact. energy: -0.002 local terms energy: -64.340164 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -182.346635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.346635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.621771 (E_RNA) where: Base-Base interactions energy: -117.813 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.155 local terms energy: -67.826984 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -170.829686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.829686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.918035 (E_RNA) where: Base-Base interactions energy: -110.643 where: short stacking energy: -56.824 Base-Backbone interact. energy: -0.583 local terms energy: -65.802204 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 6.088 (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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -170.385418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.385418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.393691 (E_RNA) where: Base-Base interactions energy: -104.314 where: short stacking energy: -55.793 Base-Backbone interact. energy: -0.786 local terms energy: -67.293935 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 2.008 (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: 120 Temperature: 1.100000 Total energy: -147.212366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.212366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.711397 (E_RNA) where: Base-Base interactions energy: -87.270 where: short stacking energy: -38.207 Base-Backbone interact. energy: -0.000 local terms energy: -62.627286 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -154.865671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.865671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.427540 (E_RNA) where: Base-Base interactions energy: -95.382 where: short stacking energy: -47.849 Base-Backbone interact. energy: -0.000 local terms energy: -61.591743 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -156.379262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.379262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.428218 (E_RNA) where: Base-Base interactions energy: -94.829 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.102 local terms energy: -64.497171 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -132.936160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.936160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.977872 (E_RNA) where: Base-Base interactions energy: -88.894 where: short stacking energy: -38.057 Base-Backbone interact. energy: -0.083 local terms energy: -56.111615 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -107.371900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.371900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.385579 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -33.060 Base-Backbone interact. energy: -0.393 local terms energy: -42.769707 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -124.194475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.194475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.106580 (E_RNA) where: Base-Base interactions energy: -83.446 where: short stacking energy: -44.040 Base-Backbone interact. energy: -1.143 local terms energy: -47.951761 where: bonds (distance) C4'-P energy: -8.667 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -185.863329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.863329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.198753 (E_RNA) where: Base-Base interactions energy: -117.259 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.280 local terms energy: -72.638881 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.979 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -183.820954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.820954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.738716 (E_RNA) where: Base-Base interactions energy: -112.903 where: short stacking energy: -58.971 Base-Backbone interact. energy: -0.721 local terms energy: -72.530941 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -159.850097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.850097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.841650 (E_RNA) where: Base-Base interactions energy: -109.231 where: short stacking energy: -55.167 Base-Backbone interact. energy: 1.016 local terms energy: -60.626140 where: bonds (distance) C4'-P energy: -9.338 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -172.688180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.688180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.704101 (E_RNA) where: Base-Base interactions energy: -109.148 where: short stacking energy: -51.937 Base-Backbone interact. energy: -0.210 local terms energy: -66.658958 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -162.003196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.003196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.450364 (E_RNA) where: Base-Base interactions energy: -105.492 where: short stacking energy: -52.908 Base-Backbone interact. energy: -0.001 local terms energy: -60.990471 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -157.321367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.321367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.677177 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -50.261 Base-Backbone interact. energy: -0.001 local terms energy: -66.324758 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 2.356 (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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -146.515550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.515550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.473510 (E_RNA) where: Base-Base interactions energy: -89.677 where: short stacking energy: -40.950 Base-Backbone interact. energy: -0.057 local terms energy: -62.856107 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 3.958 (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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -128.093311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.093311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.910067 (E_RNA) where: Base-Base interactions energy: -84.997 where: short stacking energy: -36.520 Base-Backbone interact. energy: -1.071 local terms energy: -49.781739 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -93.353830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.353830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.811202 (E_RNA) where: Base-Base interactions energy: -61.225 where: short stacking energy: -29.676 Base-Backbone interact. energy: -0.054 local terms energy: -41.863421 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -101.239853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.239853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.706448 (E_RNA) where: Base-Base interactions energy: -60.646 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.258 local terms energy: -51.863564 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -8.886 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 11.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -186.376343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.376343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.221712 (E_RNA) where: Base-Base interactions energy: -114.607 where: short stacking energy: -59.497 Base-Backbone interact. energy: -0.000 local terms energy: -74.824624 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -177.125399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.125399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.482627 (E_RNA) where: Base-Base interactions energy: -114.788 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.014 local terms energy: -64.083858 where: bonds (distance) C4'-P energy: -8.955 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -175.895950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.895950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.184371 (E_RNA) where: Base-Base interactions energy: -113.617 where: short stacking energy: -58.756 Base-Backbone interact. energy: -0.000 local terms energy: -64.619416 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -166.303945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.303945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.960024 (E_RNA) where: Base-Base interactions energy: -111.213 where: short stacking energy: -52.159 Base-Backbone interact. energy: 1.576 local terms energy: -62.151254 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -174.403806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.403806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.596373 (E_RNA) where: Base-Base interactions energy: -115.059 where: short stacking energy: -55.569 Base-Backbone interact. energy: -0.631 local terms energy: -61.984130 where: bonds (distance) C4'-P energy: -5.450 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -171.163666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.163666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.678182 (E_RNA) where: Base-Base interactions energy: -112.809 where: short stacking energy: -59.429 Base-Backbone interact. energy: -0.265 local terms energy: -60.317008 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -147.561905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.561905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.225649 (E_RNA) where: Base-Base interactions energy: -104.302 where: short stacking energy: -46.058 Base-Backbone interact. energy: -0.621 local terms energy: -45.595081 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -5.464 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -164.206739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.206739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.215377 (E_RNA) where: Base-Base interactions energy: -107.953 where: short stacking energy: -52.014 Base-Backbone interact. energy: -0.554 local terms energy: -59.907129 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -130.982237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.982237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.534902 (E_RNA) where: Base-Base interactions energy: -85.218 where: short stacking energy: -43.914 Base-Backbone interact. energy: -0.004 local terms energy: -51.692524 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -110.718785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.718785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.664607 (E_RNA) where: Base-Base interactions energy: -73.499 where: short stacking energy: -36.276 Base-Backbone interact. energy: -0.000 local terms energy: -42.168300 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -8.049 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 4.946 (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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -185.091201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.091201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.260894 (E_RNA) where: Base-Base interactions energy: -117.304 where: short stacking energy: -58.707 Base-Backbone interact. energy: -0.000 local terms energy: -68.956951 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 1.170 (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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -182.186039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.186039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.200886 (E_RNA) where: Base-Base interactions energy: -116.623 where: short stacking energy: -55.957 Base-Backbone interact. energy: -0.000 local terms energy: -67.318030 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -173.010463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.010463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.743139 (E_RNA) where: Base-Base interactions energy: -108.585 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.182 local terms energy: -66.975418 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 2.733 (S_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: 1.050000 Total energy: -170.896360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.896360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.685410 (E_RNA) where: Base-Base interactions energy: -110.782 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.000 local terms energy: -63.323009 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -170.957901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.957901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.959031 (E_RNA) where: Base-Base interactions energy: -110.860 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.725 local terms energy: -62.508392 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -162.211767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.211767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.631531 (E_RNA) where: Base-Base interactions energy: -91.538 where: short stacking energy: -47.980 Base-Backbone interact. energy: -0.001 local terms energy: -73.154576 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -138.621974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.621974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.940958 (E_RNA) where: Base-Base interactions energy: -83.790 where: short stacking energy: -42.393 Base-Backbone interact. energy: -0.007 local terms energy: -62.137744 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -137.934372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.934372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.050651 (E_RNA) where: Base-Base interactions energy: -84.743 where: short stacking energy: -46.685 Base-Backbone interact. energy: -0.000 local terms energy: -58.029758 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -141.592936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.592936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.088644 (E_RNA) where: Base-Base interactions energy: -84.393 where: short stacking energy: -44.518 Base-Backbone interact. energy: -0.007 local terms energy: -62.688893 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 5.496 (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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -114.681027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.681027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.407121 (E_RNA) where: Base-Base interactions energy: -68.618 where: short stacking energy: -30.786 Base-Backbone interact. energy: 0.065 local terms energy: -51.854016 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 5.726 (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: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -184.951412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.951412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.767545 (E_RNA) where: Base-Base interactions energy: -120.178 where: short stacking energy: -55.134 Base-Backbone interact. energy: -0.493 local terms energy: -65.177121 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -181.647541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.647541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.609608 (E_RNA) where: Base-Base interactions energy: -112.480 where: short stacking energy: -54.181 Base-Backbone interact. energy: -0.019 local terms energy: -70.275507 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.962 (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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -173.039111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.039111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.448165 (E_RNA) where: Base-Base interactions energy: -112.172 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.372 local terms energy: -64.904359 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 4.409 (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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -169.203675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.203675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.563009 (E_RNA) where: Base-Base interactions energy: -111.639 where: short stacking energy: -54.747 Base-Backbone interact. energy: -0.615 local terms energy: -61.243969 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -9.004 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -163.576503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.576503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.535064 (E_RNA) where: Base-Base interactions energy: -108.457 where: short stacking energy: -48.468 Base-Backbone interact. energy: -0.773 local terms energy: -59.304926 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -17.536 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -173.056070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.056070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.393803 (E_RNA) where: Base-Base interactions energy: -107.996 where: short stacking energy: -55.360 Base-Backbone interact. energy: -0.194 local terms energy: -67.237200 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -141.630940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.630940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.436426 (E_RNA) where: Base-Base interactions energy: -86.242 where: short stacking energy: -38.535 Base-Backbone interact. energy: -0.003 local terms energy: -58.000460 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 1.805 (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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -134.295085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.295085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.998961 (E_RNA) where: Base-Base interactions energy: -92.567 where: short stacking energy: -39.856 Base-Backbone interact. energy: -0.069 local terms energy: -51.363238 where: bonds (distance) C4'-P energy: -8.067 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -132.808635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.808635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.954534 (E_RNA) where: Base-Base interactions energy: -84.281 where: short stacking energy: -37.232 Base-Backbone interact. energy: -0.026 local terms energy: -55.647832 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -129.191464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.191464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.272989 (E_RNA) where: Base-Base interactions energy: -75.036 where: short stacking energy: -36.271 Base-Backbone interact. energy: -0.069 local terms energy: -58.167832 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -17.612 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -180.696312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.696312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.582122 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.788 local terms energy: -68.270327 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -180.328825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.328825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.489645 (E_RNA) where: Base-Base interactions energy: -116.873 where: short stacking energy: -57.768 Base-Backbone interact. energy: -0.001 local terms energy: -64.616190 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 1.161 (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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -179.518586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.518586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.324407 (E_RNA) where: Base-Base interactions energy: -117.224 where: short stacking energy: -54.316 Base-Backbone interact. energy: -0.151 local terms energy: -64.403618 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 1.806 (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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -169.252337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.252337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.920568 (E_RNA) where: Base-Base interactions energy: -108.378 where: short stacking energy: -52.429 Base-Backbone interact. energy: -0.000 local terms energy: -62.542395 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -17.614 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -167.424955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.424955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.981261 (E_RNA) where: Base-Base interactions energy: -104.931 where: short stacking energy: -57.309 Base-Backbone interact. energy: -0.007 local terms energy: -64.675219 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -136.281189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.281189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.750244 (E_RNA) where: Base-Base interactions energy: -85.197 where: short stacking energy: -31.662 Base-Backbone interact. energy: -0.102 local terms energy: -59.451443 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -143.628332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.628332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.640608 (E_RNA) where: Base-Base interactions energy: -94.414 where: short stacking energy: -39.352 Base-Backbone interact. energy: -0.334 local terms energy: -57.158618 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 8.012 (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: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -143.896365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.896365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.034908 (E_RNA) where: Base-Base interactions energy: -97.673 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.644 local terms energy: -56.908869 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -5.925 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -111.198629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.198629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.869228 (E_RNA) where: Base-Base interactions energy: -79.365 where: short stacking energy: -30.041 Base-Backbone interact. energy: 3.073 local terms energy: -42.576905 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -9.018 flat angles C4'-P-C4' energy: -6.680 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 7.671 (S_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: 125 Temperature: 1.350000 Total energy: -122.768298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.768298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.488579 (E_RNA) where: Base-Base interactions energy: -82.915 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.044 local terms energy: -45.530221 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -7.256 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -14.555 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -178.458910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.458910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.723074 (E_RNA) where: Base-Base interactions energy: -118.005 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.029 local terms energy: -66.354813 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 5.264 (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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -172.753625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.753625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.141016 (E_RNA) where: Base-Base interactions energy: -111.119 where: short stacking energy: -57.156 Base-Backbone interact. energy: -0.111 local terms energy: -69.270330 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -169.592919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.592919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.033063 (E_RNA) where: Base-Base interactions energy: -107.180 where: short stacking energy: -52.320 Base-Backbone interact. energy: -0.001 local terms energy: -67.249062 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -187.012323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.012323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.827765 (E_RNA) where: Base-Base interactions energy: -119.942 where: short stacking energy: -54.050 Base-Backbone interact. energy: -0.000 local terms energy: -68.885953 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -19.869 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -169.526609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.526609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.442238 (E_RNA) where: Base-Base interactions energy: -103.798 where: short stacking energy: -48.182 Base-Backbone interact. energy: -0.039 local terms energy: -70.215699 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -139.844034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.844034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.744962 (E_RNA) where: Base-Base interactions energy: -87.211 where: short stacking energy: -44.220 Base-Backbone interact. energy: -0.004 local terms energy: -60.597203 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 7.901 (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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -141.284516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.284516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.322820 (E_RNA) where: Base-Base interactions energy: -88.078 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.001 local terms energy: -56.468058 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -10.310 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -151.374392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.374392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.771720 (E_RNA) where: Base-Base interactions energy: -93.162 where: short stacking energy: -45.704 Base-Backbone interact. energy: -0.238 local terms energy: -63.046374 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -132.742560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.742560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.885462 (E_RNA) where: Base-Base interactions energy: -89.695 where: short stacking energy: -41.341 Base-Backbone interact. energy: -0.374 local terms energy: -47.816341 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -9.228 flat angles C4'-P-C4' energy: -8.323 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -133.653124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.653124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.456397 (E_RNA) where: Base-Base interactions energy: -85.492 where: short stacking energy: -38.731 Base-Backbone interact. energy: -0.144 local terms energy: -54.820853 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -5.457 flat angles C4'-P-C4' energy: -9.967 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 6.803 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -178.382083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.382083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.342133 (E_RNA) where: Base-Base interactions energy: -109.808 where: short stacking energy: -55.744 Base-Backbone interact. energy: -0.689 local terms energy: -70.719918 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -184.779100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.779100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.394768 (E_RNA) where: Base-Base interactions energy: -115.174 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.041 local terms energy: -71.180198 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -179.705962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.705962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.045128 (E_RNA) where: Base-Base interactions energy: -114.020 where: short stacking energy: -54.781 Base-Backbone interact. energy: -0.013 local terms energy: -67.225285 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -178.028560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.028560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.663645 (E_RNA) where: Base-Base interactions energy: -115.829 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.000 local terms energy: -67.834243 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -174.870698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.870698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.464483 (E_RNA) where: Base-Base interactions energy: -111.277 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.000 local terms energy: -65.256024 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -162.660512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.660512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.781140 (E_RNA) where: Base-Base interactions energy: -107.772 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.786 local terms energy: -56.200421 where: bonds (distance) C4'-P energy: -3.984 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -139.473758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.473758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.552423 (E_RNA) where: Base-Base interactions energy: -89.164 where: short stacking energy: -41.667 Base-Backbone interact. energy: -0.941 local terms energy: -58.447528 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -113.563956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.563956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.331504 (E_RNA) where: Base-Base interactions energy: -82.696 where: short stacking energy: -24.129 Base-Backbone interact. energy: -0.566 local terms energy: -44.008173 where: bonds (distance) C4'-P energy: -5.459 bonds (distance) P-C4' energy: -8.720 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 12.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -138.365073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.365073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.471424 (E_RNA) where: Base-Base interactions energy: -89.893 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.004 local terms energy: -55.575000 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -14.892 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -125.248204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.248204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.441029 (E_RNA) where: Base-Base interactions energy: -72.930 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.001 local terms energy: -54.510329 where: bonds (distance) C4'-P energy: -6.634 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 2.193 (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: 128 Temperature: 0.900000 Total energy: -183.459142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.459142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.905492 (E_RNA) where: Base-Base interactions energy: -115.602 where: short stacking energy: -56.011 Base-Backbone interact. energy: -0.000 local terms energy: -69.302965 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 1.446 (S_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: 128 Temperature: 0.950000 Total energy: -181.357987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.357987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.785359 (E_RNA) where: Base-Base interactions energy: -116.007 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.704 local terms energy: -69.726379 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -171.884313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.884313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.722090 (E_RNA) where: Base-Base interactions energy: -103.134 where: short stacking energy: -54.375 Base-Backbone interact. energy: -0.001 local terms energy: -70.586607 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -21.493 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -173.143122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.143122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.457663 (E_RNA) where: Base-Base interactions energy: -104.618 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.000 local terms energy: -70.110066 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -163.216913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.216913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.710469 (E_RNA) where: Base-Base interactions energy: -107.854 where: short stacking energy: -53.529 Base-Backbone interact. energy: -0.564 local terms energy: -62.995301 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -170.257968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.257968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.137975 (E_RNA) where: Base-Base interactions energy: -104.582 where: short stacking energy: -51.522 Base-Backbone interact. energy: -0.000 local terms energy: -67.556371 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 1.880 (S_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: 128 Temperature: 1.200000 Total energy: -151.911726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.911726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.883061 (E_RNA) where: Base-Base interactions energy: -99.763 where: short stacking energy: -46.847 Base-Backbone interact. energy: -0.063 local terms energy: -57.056915 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -145.125893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.125893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.239425 (E_RNA) where: Base-Base interactions energy: -94.505 where: short stacking energy: -43.044 Base-Backbone interact. energy: -1.251 local terms energy: -53.484178 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -130.945699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.945699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.380977 (E_RNA) where: Base-Base interactions energy: -83.415 where: short stacking energy: -35.525 Base-Backbone interact. energy: -0.002 local terms energy: -52.963363 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -9.763 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -110.767867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.767867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.535534 (E_RNA) where: Base-Base interactions energy: -72.763 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.509 local terms energy: -48.493843 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -5.796 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 10.768 (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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -185.016679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.016679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.429635 (E_RNA) where: Base-Base interactions energy: -114.502 where: short stacking energy: -57.101 Base-Backbone interact. energy: -0.238 local terms energy: -71.689271 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 1.413 (S_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: 129 Temperature: 0.950000 Total energy: -176.670704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.670704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.581201 (E_RNA) where: Base-Base interactions energy: -111.867 where: short stacking energy: -50.378 Base-Backbone interact. energy: -0.000 local terms energy: -65.772130 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.910 (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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -181.421888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.421888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.437482 (E_RNA) where: Base-Base interactions energy: -117.197 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.009 local terms energy: -66.886154 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -170.418160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.418160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.185273 (E_RNA) where: Base-Base interactions energy: -110.112 where: short stacking energy: -48.345 Base-Backbone interact. energy: -0.831 local terms energy: -64.799237 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -172.245429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.245429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.905939 (E_RNA) where: Base-Base interactions energy: -112.790 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.005 local terms energy: -63.111498 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -139.242869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.242869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.631616 (E_RNA) where: Base-Base interactions energy: -92.641 where: short stacking energy: -42.267 Base-Backbone interact. energy: -0.445 local terms energy: -54.625176 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -151.804237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.804237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.999676 (E_RNA) where: Base-Base interactions energy: -95.549 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.001 local terms energy: -61.093277 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -141.058061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.058061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.035945 (E_RNA) where: Base-Base interactions energy: -95.857 where: short stacking energy: -45.427 Base-Backbone interact. energy: -0.008 local terms energy: -52.171227 where: bonds (distance) C4'-P energy: -5.621 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -12.082 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -141.539103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.539103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.090832 (E_RNA) where: Base-Base interactions energy: -93.014 where: short stacking energy: -38.639 Base-Backbone interact. energy: -0.706 local terms energy: -54.953368 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -120.011979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.011979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.728893 (E_RNA) where: Base-Base interactions energy: -81.978 where: short stacking energy: -34.925 Base-Backbone interact. energy: -0.125 local terms energy: -48.549996 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -170.964714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.964714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.231958 (E_RNA) where: Base-Base interactions energy: -112.025 where: short stacking energy: -52.765 Base-Backbone interact. energy: -1.051 local terms energy: -63.156248 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -178.512626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.512626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.890258 (E_RNA) where: Base-Base interactions energy: -111.388 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.273 local terms energy: -70.229058 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -180.205444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.205444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.589694 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -60.977 Base-Backbone interact. energy: -0.001 local terms energy: -62.080445 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -10.257 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 1.384 (S_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: 130 Temperature: 1.050000 Total energy: -161.617511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.617511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.550417 (E_RNA) where: Base-Base interactions energy: -101.493 where: short stacking energy: -49.387 Base-Backbone interact. energy: -0.024 local terms energy: -61.503581 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -152.652390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.652390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.014686 (E_RNA) where: Base-Base interactions energy: -99.752 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.006 local terms energy: -58.679966 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -172.562395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.562395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.726677 (E_RNA) where: Base-Base interactions energy: -115.026 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.501 local terms energy: -58.199699 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -151.129948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.129948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.185766 (E_RNA) where: Base-Base interactions energy: -97.899 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.614 local terms energy: -56.672372 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -9.061 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -16.432 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -115.383704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.383704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.909443 (E_RNA) where: Base-Base interactions energy: -73.062 where: short stacking energy: -31.192 Base-Backbone interact. energy: -0.010 local terms energy: -49.837100 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -9.064 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -12.939 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: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -137.382444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.382444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.119398 (E_RNA) where: Base-Base interactions energy: -90.021 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.095 local terms energy: -50.003408 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -14.163 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -126.796446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.796446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.000008 (E_RNA) where: Base-Base interactions energy: -83.270 where: short stacking energy: -37.507 Base-Backbone interact. energy: -0.010 local terms energy: -50.735396 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -8.399 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -180.538374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.538374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.031264 (E_RNA) where: Base-Base interactions energy: -120.194 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.227 local terms energy: -63.655210 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -180.292202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.292202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.630315 (E_RNA) where: Base-Base interactions energy: -109.680 where: short stacking energy: -54.947 Base-Backbone interact. energy: -0.630 local terms energy: -72.640729 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -173.498663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.498663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.588797 (E_RNA) where: Base-Base interactions energy: -110.955 where: short stacking energy: -54.241 Base-Backbone interact. energy: -0.158 local terms energy: -65.475678 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 3.090 (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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -163.591793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.591793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.215526 (E_RNA) where: Base-Base interactions energy: -108.660 where: short stacking energy: -49.560 Base-Backbone interact. energy: -0.003 local terms energy: -62.620639 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -150.350893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.350893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.374706 (E_RNA) where: Base-Base interactions energy: -96.545 where: short stacking energy: -47.272 Base-Backbone interact. energy: -0.019 local terms energy: -56.398232 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -166.694762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.694762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.886265 (E_RNA) where: Base-Base interactions energy: -107.450 where: short stacking energy: -57.362 Base-Backbone interact. energy: -0.024 local terms energy: -61.412462 where: bonds (distance) C4'-P energy: -8.104 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -17.894 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -149.139466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.139466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.124739 (E_RNA) where: Base-Base interactions energy: -87.228 where: short stacking energy: -50.468 Base-Backbone interact. energy: -0.001 local terms energy: -69.802864 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -139.835940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.835940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.043069 (E_RNA) where: Base-Base interactions energy: -89.503 where: short stacking energy: -44.917 Base-Backbone interact. energy: -0.002 local terms energy: -54.538394 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -134.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.095995 (E_RNA) where: Base-Base interactions energy: -83.363 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.012 local terms energy: -56.720810 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -12.005 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -124.359736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.359736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.722458 (E_RNA) where: Base-Base interactions energy: -75.481 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.185 local terms energy: -56.176937 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 7.363 (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: 132 Temperature: 0.900000 Total energy: -186.350961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.350961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.649771 (E_RNA) where: Base-Base interactions energy: -116.481 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.000 local terms energy: -71.168439 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -20.667 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -162.819831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.819831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.023770 (E_RNA) where: Base-Base interactions energy: -107.047 where: short stacking energy: -48.753 Base-Backbone interact. energy: -0.822 local terms energy: -61.753315 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -161.178953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.178953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.976022 (E_RNA) where: Base-Base interactions energy: -115.002 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.096 local terms energy: -54.878519 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -10.181 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -164.347449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.347449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.739576 (E_RNA) where: Base-Base interactions energy: -103.898 where: short stacking energy: -42.104 Base-Backbone interact. energy: -1.336 local terms energy: -61.885873 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -170.898908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.898908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.046875 (E_RNA) where: Base-Base interactions energy: -109.783 where: short stacking energy: -61.674 Base-Backbone interact. energy: -0.002 local terms energy: -63.261434 where: bonds (distance) C4'-P energy: -9.792 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -20.139 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -148.340833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.340833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.519659 (E_RNA) where: Base-Base interactions energy: -91.022 where: short stacking energy: -44.944 Base-Backbone interact. energy: -0.425 local terms energy: -60.071992 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -150.293450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.293450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.698540 (E_RNA) where: Base-Base interactions energy: -91.363 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.000 local terms energy: -62.335419 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -7.972 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 3.405 (S_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: 132 Temperature: 1.250000 Total energy: -142.855734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.855734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.222815 (E_RNA) where: Base-Base interactions energy: -92.573 where: short stacking energy: -39.257 Base-Backbone interact. energy: -0.001 local terms energy: -55.716325 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 4.367 (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: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -137.169795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.169795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.593010 (E_RNA) where: Base-Base interactions energy: -86.722 where: short stacking energy: -44.304 Base-Backbone interact. energy: -0.005 local terms energy: -52.348306 where: bonds (distance) C4'-P energy: -8.012 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -122.182543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.182543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.784214 (E_RNA) where: Base-Base interactions energy: -81.094 where: short stacking energy: -30.325 Base-Backbone interact. energy: -0.074 local terms energy: -46.616545 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -5.587 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -179.861826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.861826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.387111 (E_RNA) where: Base-Base interactions energy: -113.933 where: short stacking energy: -49.443 Base-Backbone interact. energy: -0.642 local terms energy: -66.812189 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 1.525 (S_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: 133 Temperature: 0.950000 Total energy: -179.123073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.123073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.415513 (E_RNA) where: Base-Base interactions energy: -114.384 where: short stacking energy: -50.864 Base-Backbone interact. energy: -0.400 local terms energy: -67.537885 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 2.292 (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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -172.226047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.226047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.684473 (E_RNA) where: Base-Base interactions energy: -110.887 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.422 local terms energy: -66.251556 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -177.700263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.700263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.773229 (E_RNA) where: Base-Base interactions energy: -111.928 where: short stacking energy: -54.924 Base-Backbone interact. energy: -0.000 local terms energy: -67.813511 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -167.603233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.603233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.445901 (E_RNA) where: Base-Base interactions energy: -107.189 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.013 local terms energy: -64.138173 where: bonds (distance) C4'-P energy: -9.810 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -161.234262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.234262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.606192 (E_RNA) where: Base-Base interactions energy: -96.155 where: short stacking energy: -46.661 Base-Backbone interact. energy: -0.658 local terms energy: -69.793923 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -17.952 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: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -148.160298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.160298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.283284 (E_RNA) where: Base-Base interactions energy: -98.689 where: short stacking energy: -49.411 Base-Backbone interact. energy: -0.019 local terms energy: -56.486813 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -122.423257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.423257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.609888 (E_RNA) where: Base-Base interactions energy: -78.615 where: short stacking energy: -34.965 Base-Backbone interact. energy: -0.798 local terms energy: -49.258563 where: bonds (distance) C4'-P energy: -5.997 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -108.187428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.187428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.791428 (E_RNA) where: Base-Base interactions energy: -71.611 where: short stacking energy: -35.133 Base-Backbone interact. energy: -0.113 local terms energy: -46.322166 where: bonds (distance) C4'-P energy: -7.184 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -122.033956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.033956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.178159 (E_RNA) where: Base-Base interactions energy: -73.020 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.037 local terms energy: -53.121067 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -8.950 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -182.901429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.901429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.473822 (E_RNA) where: Base-Base interactions energy: -119.867 where: short stacking energy: -57.156 Base-Backbone interact. energy: -0.152 local terms energy: -67.679321 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -177.685092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.685092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.232676 (E_RNA) where: Base-Base interactions energy: -118.719 where: short stacking energy: -55.731 Base-Backbone interact. energy: -0.001 local terms energy: -60.560551 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 1.548 (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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -159.879082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.599897 (E_RNA) where: Base-Base interactions energy: -98.940 where: short stacking energy: -46.825 Base-Backbone interact. energy: -0.313 local terms energy: -65.556411 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -165.830010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.830010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.438766 (E_RNA) where: Base-Base interactions energy: -104.530 where: short stacking energy: -49.718 Base-Backbone interact. energy: -0.404 local terms energy: -67.505297 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -176.284885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.284885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.011161 (E_RNA) where: Base-Base interactions energy: -111.701 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.549 local terms energy: -65.760861 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -18.123 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -160.600203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.600203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.691661 (E_RNA) where: Base-Base interactions energy: -102.653 where: short stacking energy: -51.903 Base-Backbone interact. energy: -0.004 local terms energy: -60.054753 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -9.586 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -150.231195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.090970 (E_RNA) where: Base-Base interactions energy: -92.300 where: short stacking energy: -39.694 Base-Backbone interact. energy: -0.139 local terms energy: -62.725250 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 4.860 (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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -132.727874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.727874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.157142 (E_RNA) where: Base-Base interactions energy: -88.367 where: short stacking energy: -37.725 Base-Backbone interact. energy: -0.026 local terms energy: -49.074963 where: bonds (distance) C4'-P energy: -7.305 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -7.040 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -110.869476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.869476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.284517 (E_RNA) where: Base-Base interactions energy: -71.846 where: short stacking energy: -25.650 Base-Backbone interact. energy: -0.096 local terms energy: -47.342619 where: bonds (distance) C4'-P energy: -6.622 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -95.027428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.027428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.761156 (E_RNA) where: Base-Base interactions energy: -63.258 where: short stacking energy: -26.128 Base-Backbone interact. energy: -0.242 local terms energy: -37.296713 where: bonds (distance) C4'-P energy: -5.822 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -181.152685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.152685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.735129 (E_RNA) where: Base-Base interactions energy: -117.039 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.764 local terms energy: -66.309649 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -181.448030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.448030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.313142 (E_RNA) where: Base-Base interactions energy: -115.802 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.001 local terms energy: -68.412466 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -170.382704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.382704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.416343 (E_RNA) where: Base-Base interactions energy: -108.389 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.003 local terms energy: -67.490215 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -158.722613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.722613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.746137 (E_RNA) where: Base-Base interactions energy: -103.495 where: short stacking energy: -46.724 Base-Backbone interact. energy: -0.009 local terms energy: -61.242010 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 6.024 (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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -163.086570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.086570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.224021 (E_RNA) where: Base-Base interactions energy: -103.352 where: short stacking energy: -48.962 Base-Backbone interact. energy: -0.006 local terms energy: -65.903640 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -160.736777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.736777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.215634 (E_RNA) where: Base-Base interactions energy: -99.582 where: short stacking energy: -49.744 Base-Backbone interact. energy: -0.026 local terms energy: -63.910123 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -148.550696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.550696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.618613 (E_RNA) where: Base-Base interactions energy: -95.415 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.216 local terms energy: -57.344194 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -110.726602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.726602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.344975 (E_RNA) where: Base-Base interactions energy: -72.905 where: short stacking energy: -24.726 Base-Backbone interact. energy: -0.313 local terms energy: -47.127186 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -123.736838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.736838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.960927 (E_RNA) where: Base-Base interactions energy: -84.991 where: short stacking energy: -38.372 Base-Backbone interact. energy: 1.462 local terms energy: -48.911527 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -4.804 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -78.082781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.082781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.104659 (E_RNA) where: Base-Base interactions energy: -44.436 where: short stacking energy: -21.441 Base-Backbone interact. energy: -0.526 local terms energy: -43.142622 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -2.333 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -188.196919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.196919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.203815 (E_RNA) where: Base-Base interactions energy: -119.808 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.175 local terms energy: -72.447964 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -174.631252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.631252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.178927 (E_RNA) where: Base-Base interactions energy: -106.213 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.294 local terms energy: -69.897229 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -173.985519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.985519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.290241 (E_RNA) where: Base-Base interactions energy: -108.023 where: short stacking energy: -53.016 Base-Backbone interact. energy: -0.373 local terms energy: -69.127292 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 3.305 (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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -171.009351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.009351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.429643 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.104 local terms energy: -66.651290 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -160.016158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.016158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.754019 (E_RNA) where: Base-Base interactions energy: -103.326 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.064 local terms energy: -59.492321 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 2.738 (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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -155.059547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.059547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.832671 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -47.472 Base-Backbone interact. energy: -0.814 local terms energy: -60.162791 where: bonds (distance) C4'-P energy: -7.591 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -137.922078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.922078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.262770 (E_RNA) where: Base-Base interactions energy: -93.829 where: short stacking energy: -35.064 Base-Backbone interact. energy: -0.089 local terms energy: -48.821124 where: bonds (distance) C4'-P energy: -4.257 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -128.838081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.838081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.268770 (E_RNA) where: Base-Base interactions energy: -78.512 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.001 local terms energy: -59.096265 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -121.376127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.376127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.704518 (E_RNA) where: Base-Base interactions energy: -84.938 where: short stacking energy: -35.733 Base-Backbone interact. energy: -0.050 local terms energy: -45.716085 where: bonds (distance) C4'-P energy: -8.781 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -2.720 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 9.328 (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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -122.514591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.514591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.119285 (E_RNA) where: Base-Base interactions energy: -81.412 where: short stacking energy: -40.636 Base-Backbone interact. energy: -0.477 local terms energy: -51.230730 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -183.075514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.075514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.812883 (E_RNA) where: Base-Base interactions energy: -109.737 where: short stacking energy: -55.513 Base-Backbone interact. energy: -0.412 local terms energy: -76.857685 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -184.209031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.209031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.746923 (E_RNA) where: Base-Base interactions energy: -112.524 where: short stacking energy: -56.888 Base-Backbone interact. energy: -0.216 local terms energy: -74.623670 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -169.470443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.470443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.165122 (E_RNA) where: Base-Base interactions energy: -106.387 where: short stacking energy: -49.975 Base-Backbone interact. energy: -0.800 local terms energy: -65.977813 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -18.299 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -166.904815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.904815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.383299 (E_RNA) where: Base-Base interactions energy: -104.855 where: short stacking energy: -54.859 Base-Backbone interact. energy: -0.000 local terms energy: -65.130259 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -173.493426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.493426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.320262 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.000 local terms energy: -66.166367 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -144.066969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.066969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.487207 (E_RNA) where: Base-Base interactions energy: -94.313 where: short stacking energy: -38.183 Base-Backbone interact. energy: -0.138 local terms energy: -52.219867 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 2.420 (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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -129.858988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.858988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.485779 (E_RNA) where: Base-Base interactions energy: -87.245 where: short stacking energy: -34.545 Base-Backbone interact. energy: -0.012 local terms energy: -50.229109 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -9.583 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -12.009 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -150.535239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.535239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.275063 (E_RNA) where: Base-Base interactions energy: -101.448 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.166 local terms energy: -54.540750 where: bonds (distance) C4'-P energy: -4.212 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -117.955496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.955496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.389780 (E_RNA) where: Base-Base interactions energy: -75.195 where: short stacking energy: -37.764 Base-Backbone interact. energy: -0.088 local terms energy: -50.106560 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -11.237 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -109.563253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.563253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.663473 (E_RNA) where: Base-Base interactions energy: -74.771 where: short stacking energy: -23.499 Base-Backbone interact. energy: -0.542 local terms energy: -48.350457 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -3.825 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 14.100 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -187.998883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.998883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.373182 (E_RNA) where: Base-Base interactions energy: -118.143 where: short stacking energy: -61.180 Base-Backbone interact. energy: -0.000 local terms energy: -71.416556 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 1.374 (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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -181.275578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.275578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.497933 (E_RNA) where: Base-Base interactions energy: -115.760 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.004 local terms energy: -66.733703 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 1.222 (S_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: 138 Temperature: 1.000000 Total energy: -170.162634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.162634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.369844 (E_RNA) where: Base-Base interactions energy: -110.194 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.004 local terms energy: -63.633940 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -173.275426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.275426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.996914 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.000 local terms energy: -65.930161 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -150.142872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.515307 (E_RNA) where: Base-Base interactions energy: -93.232 where: short stacking energy: -41.727 Base-Backbone interact. energy: -0.176 local terms energy: -59.669313 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -138.580422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.580422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.287785 (E_RNA) where: Base-Base interactions energy: -86.607 where: short stacking energy: -39.589 Base-Backbone interact. energy: -0.013 local terms energy: -56.493050 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -146.999562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.999562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.228091 (E_RNA) where: Base-Base interactions energy: -96.734 where: short stacking energy: -44.490 Base-Backbone interact. energy: -0.015 local terms energy: -55.479463 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -11.742 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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -120.342759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.342759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.177835 (E_RNA) where: Base-Base interactions energy: -84.082 where: short stacking energy: -32.136 Base-Backbone interact. energy: -0.232 local terms energy: -43.863357 where: bonds (distance) C4'-P energy: -7.106 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 7.835 (S_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: 138 Temperature: 1.300000 Total energy: -119.891161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.891161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.437563 (E_RNA) where: Base-Base interactions energy: -75.551 where: short stacking energy: -37.794 Base-Backbone interact. energy: -0.272 local terms energy: -50.632714 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -6.596 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -113.905667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.905667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.880925 (E_RNA) where: Base-Base interactions energy: -75.885 where: short stacking energy: -38.340 Base-Backbone interact. energy: -0.096 local terms energy: -43.664413 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.706 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -2.953 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -191.165554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.165554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.151619 (E_RNA) where: Base-Base interactions energy: -118.580 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.632 local terms energy: -73.940334 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 1.986 (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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -184.950944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.950944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.733832 (E_RNA) where: Base-Base interactions energy: -114.284 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.591 local terms energy: -71.859285 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 1.783 (S_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: 139 Temperature: 1.000000 Total energy: -176.288719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.288719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.384634 (E_RNA) where: Base-Base interactions energy: -116.060 where: short stacking energy: -54.508 Base-Backbone interact. energy: -0.635 local terms energy: -61.351187 where: bonds (distance) C4'-P energy: -7.727 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -164.926484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.926484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.516412 (E_RNA) where: Base-Base interactions energy: -102.686 where: short stacking energy: -43.711 Base-Backbone interact. energy: -0.660 local terms energy: -65.170867 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -16.247 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: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -158.079509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.079509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.480590 (E_RNA) where: Base-Base interactions energy: -110.444 where: short stacking energy: -47.922 Base-Backbone interact. energy: -0.051 local terms energy: -59.636321 where: bonds (distance) C4'-P energy: -4.262 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -140.326309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.326309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.758046 (E_RNA) where: Base-Base interactions energy: -103.189 where: short stacking energy: -30.321 Base-Backbone interact. energy: -0.061 local terms energy: -50.450119 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 11.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -127.680214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.680214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.197785 (E_RNA) where: Base-Base interactions energy: -87.748 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.043 local terms energy: -45.406381 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -9.222 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -11.050 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -117.742016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.742016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.796815 (E_RNA) where: Base-Base interactions energy: -75.410 where: short stacking energy: -27.364 Base-Backbone interact. energy: -0.209 local terms energy: -48.177824 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -119.125282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.545302 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -34.238 Base-Backbone interact. energy: -0.001 local terms energy: -56.402262 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -117.434434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.434434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.642256 (E_RNA) where: Base-Base interactions energy: -78.423 where: short stacking energy: -37.748 Base-Backbone interact. energy: -1.259 local terms energy: -43.587377 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -2.008 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -188.240454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.631367 (E_RNA) where: Base-Base interactions energy: -118.636 where: short stacking energy: -58.915 Base-Backbone interact. energy: -0.001 local terms energy: -70.994167 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -185.555898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.555898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.986488 (E_RNA) where: Base-Base interactions energy: -112.881 where: short stacking energy: -60.205 Base-Backbone interact. energy: -0.001 local terms energy: -74.124564 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 1.431 (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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -158.599406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.599406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.090785 (E_RNA) where: Base-Base interactions energy: -105.035 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.004 local terms energy: -57.052326 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -159.750648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.750648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.338780 (E_RNA) where: Base-Base interactions energy: -98.190 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.699 local terms energy: -63.449521 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -164.569419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.569419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.925418 (E_RNA) where: Base-Base interactions energy: -105.009 where: short stacking energy: -44.204 Base-Backbone interact. energy: -0.017 local terms energy: -62.827279 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -142.053847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.053847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.801011 (E_RNA) where: Base-Base interactions energy: -99.443 where: short stacking energy: -44.370 Base-Backbone interact. energy: -0.024 local terms energy: -61.378093 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 17.747 (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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -139.231932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.231932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.820634 (E_RNA) where: Base-Base interactions energy: -83.555 where: short stacking energy: -40.305 Base-Backbone interact. energy: -0.114 local terms energy: -59.151658 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -1.872 tors. eta vs tors. theta energy: -16.789 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -115.153606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.153606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.125339 (E_RNA) where: Base-Base interactions energy: -70.590 where: short stacking energy: -28.109 Base-Backbone interact. energy: 0.176 local terms energy: -52.710384 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 7.972 (S_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: 140 Temperature: 1.300000 Total energy: -117.131060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.131060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.900694 (E_RNA) where: Base-Base interactions energy: -74.008 where: short stacking energy: -29.502 Base-Backbone interact. energy: -0.045 local terms energy: -51.847155 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -131.584520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.584520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.036027 (E_RNA) where: Base-Base interactions energy: -92.437 where: short stacking energy: -38.637 Base-Backbone interact. energy: -0.026 local terms energy: -46.288778 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -1.593 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -178.804681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.804681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.990745 (E_RNA) where: Base-Base interactions energy: -112.296 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.592 local terms energy: -71.230110 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -178.116197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.116197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.256104 (E_RNA) where: Base-Base interactions energy: -111.131 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.486 local terms energy: -68.773116 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 2.140 (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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -171.882327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.882327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.061473 (E_RNA) where: Base-Base interactions energy: -108.428 where: short stacking energy: -49.986 Base-Backbone interact. energy: -0.052 local terms energy: -66.770051 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -137.334144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.334144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.525142 (E_RNA) where: Base-Base interactions energy: -82.952 where: short stacking energy: -36.125 Base-Backbone interact. energy: -0.001 local terms energy: -59.083601 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 4.191 (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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -175.367958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.367958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.235010 (E_RNA) where: Base-Base interactions energy: -110.268 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.009 local terms energy: -65.958118 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.867 (S_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: 141 Temperature: 1.150000 Total energy: -154.705010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.705010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.405291 (E_RNA) where: Base-Base interactions energy: -95.892 where: short stacking energy: -45.212 Base-Backbone interact. energy: -0.197 local terms energy: -62.315844 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 3.700 (S_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: 141 Temperature: 1.200000 Total energy: -151.916854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.916854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.486948 (E_RNA) where: Base-Base interactions energy: -98.699 where: short stacking energy: -45.982 Base-Backbone interact. energy: 0.508 local terms energy: -61.295761 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -132.242456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.242456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572779 (E_RNA) where: Base-Base interactions energy: -85.393 where: short stacking energy: -34.432 Base-Backbone interact. energy: 1.622 local terms energy: -57.089462 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -124.118563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.118563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.916606 (E_RNA) where: Base-Base interactions energy: -86.526 where: short stacking energy: -39.376 Base-Backbone interact. energy: -0.043 local terms energy: -47.020122 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -6.827 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -139.401745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.401745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.288176 (E_RNA) where: Base-Base interactions energy: -100.799 where: short stacking energy: -35.107 Base-Backbone interact. energy: 0.083 local terms energy: -51.572847 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -9.589 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 12.886 (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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -186.441142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.441142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.496664 (E_RNA) where: Base-Base interactions energy: -116.853 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.199 local terms energy: -71.445156 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -179.257946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.257946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.505563 (E_RNA) where: Base-Base interactions energy: -115.022 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.001 local terms energy: -66.775255 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -180.102429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.102429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.717998 (E_RNA) where: Base-Base interactions energy: -115.509 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.000 local terms energy: -67.485252 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 1.616 (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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -146.066140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.066140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.184868 (E_RNA) where: Base-Base interactions energy: -91.456 where: short stacking energy: -40.528 Base-Backbone interact. energy: -0.189 local terms energy: -60.588118 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -171.143274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.143274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.168221 (E_RNA) where: Base-Base interactions energy: -111.921 where: short stacking energy: -52.088 Base-Backbone interact. energy: -0.000 local terms energy: -66.836105 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 7.025 (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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -154.012779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.012779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.938988 (E_RNA) where: Base-Base interactions energy: -105.585 where: short stacking energy: -43.473 Base-Backbone interact. energy: -0.147 local terms energy: -55.295293 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -6.294 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -139.704789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.704789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.264731 (E_RNA) where: Base-Base interactions energy: -91.661 where: short stacking energy: -38.431 Base-Backbone interact. energy: 2.682 local terms energy: -54.285111 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 3.560 (S_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: 142 Temperature: 1.250000 Total energy: -153.975608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.975608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.665302 (E_RNA) where: Base-Base interactions energy: -96.045 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.000 local terms energy: -61.620299 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 3.690 (S_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: 142 Temperature: 1.300000 Total energy: -124.570683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.570683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.201104 (E_RNA) where: Base-Base interactions energy: -80.230 where: short stacking energy: -30.869 Base-Backbone interact. energy: -0.195 local terms energy: -48.776194 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -5.472 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -107.953402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.057537 (E_RNA) where: Base-Base interactions energy: -69.220 where: short stacking energy: -28.286 Base-Backbone interact. energy: -0.090 local terms energy: -49.747397 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 11.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -183.047956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.047956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.843842 (E_RNA) where: Base-Base interactions energy: -118.351 where: short stacking energy: -54.552 Base-Backbone interact. energy: -0.001 local terms energy: -65.491536 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -179.834614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.391882 (E_RNA) where: Base-Base interactions energy: -108.705 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.002 local terms energy: -73.684901 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 2.557 (S_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: 143 Temperature: 1.000000 Total energy: -176.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.785206 (E_RNA) where: Base-Base interactions energy: -116.141 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.000 local terms energy: -63.575967 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -160.556658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.556658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.213870 (E_RNA) where: Base-Base interactions energy: -100.855 where: short stacking energy: -52.161 Base-Backbone interact. energy: -0.060 local terms energy: -63.442813 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -157.125726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.125726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.809416 (E_RNA) where: Base-Base interactions energy: -95.418 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.121 local terms energy: -67.270394 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 5.684 (S_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: 143 Temperature: 1.150000 Total energy: -142.289406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.289406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.538586 (E_RNA) where: Base-Base interactions energy: -87.945 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.072 local terms energy: -59.521684 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 5.249 (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: 143 Temperature: 1.200000 Total energy: -140.274038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.274038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.237912 (E_RNA) where: Base-Base interactions energy: -92.830 where: short stacking energy: -43.947 Base-Backbone interact. energy: 0.415 local terms energy: -52.117661 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 3.964 (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: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -121.015434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.015434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.490080 (E_RNA) where: Base-Base interactions energy: -75.134 where: short stacking energy: -31.946 Base-Backbone interact. energy: -0.350 local terms energy: -55.006303 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -133.148739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.148739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.512378 (E_RNA) where: Base-Base interactions energy: -86.564 where: short stacking energy: -46.569 Base-Backbone interact. energy: -0.318 local terms energy: -49.630340 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -5.128 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -129.312090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.312090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.603242 (E_RNA) where: Base-Base interactions energy: -86.646 where: short stacking energy: -34.847 Base-Backbone interact. energy: -0.037 local terms energy: -50.920654 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -7.986 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 8.291 (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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -185.449615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.449615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.939275 (E_RNA) where: Base-Base interactions energy: -117.107 where: short stacking energy: -60.420 Base-Backbone interact. energy: -0.003 local terms energy: -70.036642 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 1.490 (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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -177.396946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.396946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.941537 (E_RNA) where: Base-Base interactions energy: -111.610 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.001 local terms energy: -67.330463 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -18.233 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -179.627579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.627579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.357224 (E_RNA) where: Base-Base interactions energy: -113.565 where: short stacking energy: -54.721 Base-Backbone interact. energy: -0.000 local terms energy: -68.791808 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -173.129617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.129617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.861110 (E_RNA) where: Base-Base interactions energy: -117.412 where: short stacking energy: -56.323 Base-Backbone interact. energy: -0.008 local terms energy: -59.616512 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 3.731 (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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -154.440489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.440489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.257575 (E_RNA) where: Base-Base interactions energy: -92.955 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.314 local terms energy: -64.077801 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 2.817 (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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -143.984929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.984929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.269526 (E_RNA) where: Base-Base interactions energy: -93.303 where: short stacking energy: -47.519 Base-Backbone interact. energy: -0.130 local terms energy: -55.836575 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -126.454600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.454600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.906359 (E_RNA) where: Base-Base interactions energy: -80.601 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.026 local terms energy: -52.894855 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 6.452 (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: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -103.229586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.229586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.814380 (E_RNA) where: Base-Base interactions energy: -63.883 where: short stacking energy: -23.983 Base-Backbone interact. energy: -0.098 local terms energy: -48.832898 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 9.585 (S_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: 144 Temperature: 1.300000 Total energy: -133.581926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.581926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.334704 (E_RNA) where: Base-Base interactions energy: -89.159 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.021 local terms energy: -48.154931 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -1.665 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 3.753 (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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -114.531530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.531530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.543735 (E_RNA) where: Base-Base interactions energy: -69.593 where: short stacking energy: -34.324 Base-Backbone interact. energy: -0.245 local terms energy: -53.706004 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -10.547 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -183.395381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.395381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.235757 (E_RNA) where: Base-Base interactions energy: -118.747 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.004 local terms energy: -66.484206 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -18.011 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -181.092515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.092515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.821860 (E_RNA) where: Base-Base interactions energy: -114.081 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.164 local terms energy: -67.740968 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -182.951607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.951607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.375079 (E_RNA) where: Base-Base interactions energy: -122.183 where: short stacking energy: -58.049 Base-Backbone interact. energy: -0.052 local terms energy: -66.680465 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -166.187188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.187188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.808258 (E_RNA) where: Base-Base interactions energy: -110.424 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.236 local terms energy: -58.431903 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -157.545982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.545982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.769149 (E_RNA) where: Base-Base interactions energy: -97.840 where: short stacking energy: -50.275 Base-Backbone interact. energy: -0.000 local terms energy: -64.543375 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -144.610042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.610042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.039469 (E_RNA) where: Base-Base interactions energy: -90.443 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.475 local terms energy: -59.121260 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 5.429 (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: 145 Temperature: 1.200000 Total energy: -128.285316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.285316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.369846 (E_RNA) where: Base-Base interactions energy: -79.994 where: short stacking energy: -45.452 Base-Backbone interact. energy: -0.012 local terms energy: -55.445096 where: bonds (distance) C4'-P energy: -8.647 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 7.085 (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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -125.843176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.843176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.565003 (E_RNA) where: Base-Base interactions energy: -79.126 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.177 local terms energy: -53.739424 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -119.198780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.198780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.643222 (E_RNA) where: Base-Base interactions energy: -73.175 where: short stacking energy: -31.450 Base-Backbone interact. energy: -0.037 local terms energy: -53.431309 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -91.637150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.637150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.598768 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -23.705 Base-Backbone interact. energy: -1.065 local terms energy: -47.073494 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 11.962 (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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -183.964165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.964165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.432816 (E_RNA) where: Base-Base interactions energy: -113.129 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.000 local terms energy: -72.360518 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -182.174839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.174839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.869499 (E_RNA) where: Base-Base interactions energy: -114.651 where: short stacking energy: -60.588 Base-Backbone interact. energy: -0.000 local terms energy: -69.640884 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -176.433883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.433883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.857044 (E_RNA) where: Base-Base interactions energy: -111.374 where: short stacking energy: -50.988 Base-Backbone interact. energy: -0.022 local terms energy: -67.939494 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -153.713659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.713659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.865642 (E_RNA) where: Base-Base interactions energy: -95.660 where: short stacking energy: -43.124 Base-Backbone interact. energy: -0.014 local terms energy: -61.268438 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -155.894555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.894555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.647111 (E_RNA) where: Base-Base interactions energy: -99.621 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.711 local terms energy: -62.315471 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -14.891 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -141.281481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.281481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.818921 (E_RNA) where: Base-Base interactions energy: -92.465 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.079 local terms energy: -57.210352 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -9.118 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -155.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.964550 (E_RNA) where: Base-Base interactions energy: -98.101 where: short stacking energy: -48.947 Base-Backbone interact. energy: -0.117 local terms energy: -64.583680 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -127.009596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.009596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.235178 (E_RNA) where: Base-Base interactions energy: -81.455 where: short stacking energy: -35.654 Base-Backbone interact. energy: -0.054 local terms energy: -50.768435 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 5.226 (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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -87.569608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.569608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.487359 (E_RNA) where: Base-Base interactions energy: -53.584 where: short stacking energy: -23.458 Base-Backbone interact. energy: 0.224 local terms energy: -43.517986 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -116.900559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.900559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.736231 (E_RNA) where: Base-Base interactions energy: -73.378 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.125 local terms energy: -49.993853 where: bonds (distance) C4'-P energy: -5.996 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 5.836 (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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -186.180075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.180075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.130467 (E_RNA) where: Base-Base interactions energy: -113.586 where: short stacking energy: -59.395 Base-Backbone interact. energy: -0.149 local terms energy: -73.474445 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.950 (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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -176.721897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.721897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.564169 (E_RNA) where: Base-Base interactions energy: -109.742 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.000 local terms energy: -68.882956 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -9.522 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -169.049988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.049988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.915893 (E_RNA) where: Base-Base interactions energy: -114.120 where: short stacking energy: -57.388 Base-Backbone interact. energy: -0.378 local terms energy: -60.418085 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -149.184165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.184165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.527851 (E_RNA) where: Base-Base interactions energy: -86.796 where: short stacking energy: -40.049 Base-Backbone interact. energy: -0.179 local terms energy: -67.553338 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 5.344 (S_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: 147 Temperature: 1.100000 Total energy: -162.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.298053 (E_RNA) where: Base-Base interactions energy: -109.541 where: short stacking energy: -49.780 Base-Backbone interact. energy: -0.640 local terms energy: -57.073417 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 3.462 (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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -167.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.623679 (E_RNA) where: Base-Base interactions energy: -108.929 where: short stacking energy: -54.407 Base-Backbone interact. energy: -0.105 local terms energy: -63.795556 where: bonds (distance) C4'-P energy: -5.051 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -132.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.040871 (E_RNA) where: Base-Base interactions energy: -88.494 where: short stacking energy: -43.422 Base-Backbone interact. energy: -0.108 local terms energy: -55.671909 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -113.409962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.409962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.918479 (E_RNA) where: Base-Base interactions energy: -91.324 where: short stacking energy: -27.224 Base-Backbone interact. energy: -0.353 local terms energy: -39.086624 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 15.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -131.611938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.611938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.529455 (E_RNA) where: Base-Base interactions energy: -82.415 where: short stacking energy: -35.906 Base-Backbone interact. energy: -0.001 local terms energy: -54.529761 where: bonds (distance) C4'-P energy: -6.410 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -119.635699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.635699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.543196 (E_RNA) where: Base-Base interactions energy: -73.128 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.010 local terms energy: -52.698651 where: bonds (distance) C4'-P energy: -6.787 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -182.114111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.114111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.728273 (E_RNA) where: Base-Base interactions energy: -118.077 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.293 local terms energy: -68.394321 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -178.618765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.618765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.280934 (E_RNA) where: Base-Base interactions energy: -111.386 where: short stacking energy: -54.616 Base-Backbone interact. energy: -0.574 local terms energy: -67.320937 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -18.669 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -166.858160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.858160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.480159 (E_RNA) where: Base-Base interactions energy: -104.192 where: short stacking energy: -54.035 Base-Backbone interact. energy: -0.002 local terms energy: -65.133268 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 1.622 (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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -167.588516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.588516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.563169 (E_RNA) where: Base-Base interactions energy: -111.114 where: short stacking energy: -54.025 Base-Backbone interact. energy: -0.159 local terms energy: -63.290147 where: bonds (distance) C4'-P energy: -8.491 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -20.052 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -166.818464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.818464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.408543 (E_RNA) where: Base-Base interactions energy: -101.214 where: short stacking energy: -49.843 Base-Backbone interact. energy: -0.008 local terms energy: -68.186712 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -161.042082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.042082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.702870 (E_RNA) where: Base-Base interactions energy: -104.086 where: short stacking energy: -48.080 Base-Backbone interact. energy: -0.000 local terms energy: -61.255317 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -127.238556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.238556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.253378 (E_RNA) where: Base-Base interactions energy: -79.348 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.003 local terms energy: -57.465477 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -99.005410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.005410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.725448 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -25.807 Base-Backbone interact. energy: 0.079 local terms energy: -47.090336 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 13.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -130.481056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.481056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.970948 (E_RNA) where: Base-Base interactions energy: -84.532 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.189 local terms energy: -53.249439 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 7.490 (S_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: 148 Temperature: 1.350000 Total energy: -130.795026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.795026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.867935 (E_RNA) where: Base-Base interactions energy: -78.794 where: short stacking energy: -41.963 Base-Backbone interact. energy: -0.406 local terms energy: -58.972731 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -189.573810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.573810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.341312 (E_RNA) where: Base-Base interactions energy: -124.589 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.000 local terms energy: -66.751501 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -184.287743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.175831 (E_RNA) where: Base-Base interactions energy: -118.298 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.001 local terms energy: -66.877176 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.888 (S_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: 149 Temperature: 1.000000 Total energy: -166.442921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.442921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.282492 (E_RNA) where: Base-Base interactions energy: -102.954 where: short stacking energy: -50.188 Base-Backbone interact. energy: -0.014 local terms energy: -67.521120 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -174.670088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.670088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.889000 (E_RNA) where: Base-Base interactions energy: -117.708 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.011 local terms energy: -59.170255 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -7.373 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -19.517 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: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -167.857573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.857573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.066413 (E_RNA) where: Base-Base interactions energy: -107.004 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.000 local terms energy: -67.324542 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -163.290938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.290938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.666694 (E_RNA) where: Base-Base interactions energy: -108.459 where: short stacking energy: -55.001 Base-Backbone interact. energy: -0.149 local terms energy: -57.618603 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -138.193923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.193923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.840318 (E_RNA) where: Base-Base interactions energy: -89.745 where: short stacking energy: -48.115 Base-Backbone interact. energy: -0.002 local terms energy: -51.522303 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -7.682 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -146.216503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.216503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.518338 (E_RNA) where: Base-Base interactions energy: -89.577 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.059 local terms energy: -61.881879 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -101.234954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.234954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.495733 (E_RNA) where: Base-Base interactions energy: -58.346 where: short stacking energy: -24.873 Base-Backbone interact. energy: -0.004 local terms energy: -51.145593 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -127.159425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.159425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.301259 (E_RNA) where: Base-Base interactions energy: -88.523 where: short stacking energy: -38.764 Base-Backbone interact. energy: -0.007 local terms energy: -45.309146 where: bonds (distance) C4'-P energy: -4.833 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -6.115 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -185.684141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.684141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.731674 (E_RNA) where: Base-Base interactions energy: -113.007 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.001 local terms energy: -73.724142 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 1.048 (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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -174.380444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.380444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.506636 (E_RNA) where: Base-Base interactions energy: -109.793 where: short stacking energy: -52.224 Base-Backbone interact. energy: -0.727 local terms energy: -66.986741 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -174.802258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.802258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.154409 (E_RNA) where: Base-Base interactions energy: -114.219 where: short stacking energy: -55.590 Base-Backbone interact. energy: -0.008 local terms energy: -62.928083 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 2.352 (S_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: 150 Temperature: 1.050000 Total energy: -162.855347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.855347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.661264 (E_RNA) where: Base-Base interactions energy: -109.302 where: short stacking energy: -48.232 Base-Backbone interact. energy: -0.022 local terms energy: -59.688407 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 5.806 (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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -167.265882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.265882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.454132 (E_RNA) where: Base-Base interactions energy: -105.627 where: short stacking energy: -50.597 Base-Backbone interact. energy: -0.588 local terms energy: -64.239338 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 3.188 (S_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: 150 Temperature: 1.150000 Total energy: -158.574574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.574574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.188170 (E_RNA) where: Base-Base interactions energy: -100.819 where: short stacking energy: -47.130 Base-Backbone interact. energy: -0.005 local terms energy: -63.364459 where: bonds (distance) C4'-P energy: -8.155 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -154.426865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.426865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.133677 (E_RNA) where: Base-Base interactions energy: -98.822 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.216 local terms energy: -62.518055 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -145.204883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.204883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.991148 (E_RNA) where: Base-Base interactions energy: -88.392 where: short stacking energy: -44.163 Base-Backbone interact. energy: -0.001 local terms energy: -62.749121 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -133.512247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.512247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.993740 (E_RNA) where: Base-Base interactions energy: -83.714 where: short stacking energy: -41.460 Base-Backbone interact. energy: -0.001 local terms energy: -53.404190 where: bonds (distance) C4'-P energy: -8.046 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -84.823126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.823126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.478690 (E_RNA) where: Base-Base interactions energy: -56.357 where: short stacking energy: -20.922 Base-Backbone interact. energy: -0.308 local terms energy: -38.740212 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -181.578622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.578622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.938301 (E_RNA) where: Base-Base interactions energy: -114.175 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.322 local terms energy: -68.440675 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -176.989434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.989434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.998755 (E_RNA) where: Base-Base interactions energy: -115.398 where: short stacking energy: -51.929 Base-Backbone interact. energy: -1.542 local terms energy: -62.059114 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 2.009 (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: 151 Temperature: 1.000000 Total energy: -172.958495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.958495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.109552 (E_RNA) where: Base-Base interactions energy: -110.157 where: short stacking energy: -55.522 Base-Backbone interact. energy: -0.000 local terms energy: -64.283137 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -10.475 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -166.688166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.688166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.701992 (E_RNA) where: Base-Base interactions energy: -108.114 where: short stacking energy: -48.894 Base-Backbone interact. energy: -0.000 local terms energy: -60.811332 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -164.592139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.592139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.290806 (E_RNA) where: Base-Base interactions energy: -107.989 where: short stacking energy: -57.020 Base-Backbone interact. energy: -0.470 local terms energy: -61.065970 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -166.128054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.128054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.011831 (E_RNA) where: Base-Base interactions energy: -106.966 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.100 local terms energy: -63.702893 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -138.692789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.692789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.887808 (E_RNA) where: Base-Base interactions energy: -91.749 where: short stacking energy: -38.865 Base-Backbone interact. energy: -0.006 local terms energy: -55.140760 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -151.535241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.535241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.274595 (E_RNA) where: Base-Base interactions energy: -100.042 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.382 local terms energy: -52.849797 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 1.739 (S_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: 151 Temperature: 1.300000 Total energy: -133.661222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.661222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.729364 (E_RNA) where: Base-Base interactions energy: -89.821 where: short stacking energy: -30.551 Base-Backbone interact. energy: -0.530 local terms energy: -49.377945 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -7.063 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -87.275758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.275758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.198138 (E_RNA) where: Base-Base interactions energy: -55.091 where: short stacking energy: -26.402 Base-Backbone interact. energy: -0.069 local terms energy: -42.038233 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -9.247 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 9.922 (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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -181.125504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.125504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.086893 (E_RNA) where: Base-Base interactions energy: -114.873 where: short stacking energy: -52.281 Base-Backbone interact. energy: -0.018 local terms energy: -68.858093 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -174.971708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.971708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.235044 (E_RNA) where: Base-Base interactions energy: -110.225 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.000 local terms energy: -67.732902 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -181.330695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.330695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.505912 (E_RNA) where: Base-Base interactions energy: -111.963 where: short stacking energy: -53.629 Base-Backbone interact. energy: -0.005 local terms energy: -70.538160 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -19.511 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -157.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.840242 (E_RNA) where: Base-Base interactions energy: -108.373 where: short stacking energy: -51.441 Base-Backbone interact. energy: -0.002 local terms energy: -54.015925 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -169.449519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.449519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.864718 (E_RNA) where: Base-Base interactions energy: -116.791 where: short stacking energy: -55.210 Base-Backbone interact. energy: -0.020 local terms energy: -59.002534 where: bonds (distance) C4'-P energy: -7.234 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -153.315678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.315678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.297424 (E_RNA) where: Base-Base interactions energy: -103.122 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.082 local terms energy: -54.093900 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 3.982 (S_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: 152 Temperature: 1.200000 Total energy: -152.993933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.993933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362863 (E_RNA) where: Base-Base interactions energy: -95.552 where: short stacking energy: -43.839 Base-Backbone interact. energy: -0.484 local terms energy: -61.326593 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 4.369 (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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -128.250092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.250092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.336285 (E_RNA) where: Base-Base interactions energy: -77.106 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.218 local terms energy: -58.392328 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -119.438387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.438387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.404912 (E_RNA) where: Base-Base interactions energy: -72.472 where: short stacking energy: -27.026 Base-Backbone interact. energy: -0.857 local terms energy: -56.075590 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -9.087 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -108.907702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.907702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.922565 (E_RNA) where: Base-Base interactions energy: -75.348 where: short stacking energy: -25.317 Base-Backbone interact. energy: -0.704 local terms energy: -46.618795 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -8.896 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -2.622 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 13.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -180.826611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.826611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.288641 (E_RNA) where: Base-Base interactions energy: -113.865 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.002 local terms energy: -70.693125 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -183.552048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.552048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.815187 (E_RNA) where: Base-Base interactions energy: -115.602 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.003 local terms energy: -72.391186 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -174.712640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.712640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.086442 (E_RNA) where: Base-Base interactions energy: -113.084 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.575 local terms energy: -62.966260 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 1.374 (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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -163.364844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.364844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.732082 (E_RNA) where: Base-Base interactions energy: -104.344 where: short stacking energy: -51.374 Base-Backbone interact. energy: -0.332 local terms energy: -64.056955 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -18.732 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -159.455150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.455150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.568951 (E_RNA) where: Base-Base interactions energy: -107.678 where: short stacking energy: -49.580 Base-Backbone interact. energy: -0.420 local terms energy: -57.471264 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -13.386 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -150.576188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.576188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.897157 (E_RNA) where: Base-Base interactions energy: -97.816 where: short stacking energy: -41.058 Base-Backbone interact. energy: -0.741 local terms energy: -55.340809 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -152.915941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.915941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.891972 (E_RNA) where: Base-Base interactions energy: -99.031 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.821 local terms energy: -57.228952 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -145.710614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.710614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.114040 (E_RNA) where: Base-Base interactions energy: -91.054 where: short stacking energy: -35.341 Base-Backbone interact. energy: -0.004 local terms energy: -57.546851 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -126.208729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.265673 (E_RNA) where: Base-Base interactions energy: -84.537 where: short stacking energy: -31.942 Base-Backbone interact. energy: -0.020 local terms energy: -50.309434 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -5.994 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -101.503641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.503641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.101403 (E_RNA) where: Base-Base interactions energy: -72.409 where: short stacking energy: -35.004 Base-Backbone interact. energy: -0.328 local terms energy: -43.188898 where: bonds (distance) C4'-P energy: -7.347 bonds (distance) P-C4' energy: -8.914 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 10.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -181.682906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.682906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.943420 (E_RNA) where: Base-Base interactions energy: -116.623 where: short stacking energy: -59.750 Base-Backbone interact. energy: -0.125 local terms energy: -67.196096 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 2.261 (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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -182.546331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.546331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.910771 (E_RNA) where: Base-Base interactions energy: -116.472 where: short stacking energy: -62.641 Base-Backbone interact. energy: -0.000 local terms energy: -67.438673 where: bonds (distance) C4'-P energy: -6.464 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 1.364 (S_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: 154 Temperature: 1.000000 Total energy: -170.680538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.680538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.540042 (E_RNA) where: Base-Base interactions energy: -110.525 where: short stacking energy: -50.078 Base-Backbone interact. energy: -0.860 local terms energy: -64.828743 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -165.625906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.625906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.570357 (E_RNA) where: Base-Base interactions energy: -113.034 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.564 local terms energy: -55.364329 where: bonds (distance) C4'-P energy: -8.804 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -154.098972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.098972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.922500 (E_RNA) where: Base-Base interactions energy: -100.232 where: short stacking energy: -42.422 Base-Backbone interact. energy: -0.933 local terms energy: -56.756660 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -151.228166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.228166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.710423 (E_RNA) where: Base-Base interactions energy: -97.570 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.165 local terms energy: -59.730629 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -6.727 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -138.356144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.356144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.760387 (E_RNA) where: Base-Base interactions energy: -91.128 where: short stacking energy: -39.131 Base-Backbone interact. energy: -0.105 local terms energy: -54.527340 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -9.270 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -15.534 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: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -134.903193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.903193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.602222 (E_RNA) where: Base-Base interactions energy: -88.689 where: short stacking energy: -46.597 Base-Backbone interact. energy: -0.347 local terms energy: -54.389822 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -129.240875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.240875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.004669 (E_RNA) where: Base-Base interactions energy: -92.335 where: short stacking energy: -39.549 Base-Backbone interact. energy: -0.003 local terms energy: -43.483108 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -3.994 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -107.607810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.607810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456416 (E_RNA) where: Base-Base interactions energy: -70.021 where: short stacking energy: -25.250 Base-Backbone interact. energy: 0.321 local terms energy: -46.772727 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -0.443 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -182.165485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.165485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.259151 (E_RNA) where: Base-Base interactions energy: -112.359 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.374 local terms energy: -73.856907 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -179.546808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.546808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.543259 (E_RNA) where: Base-Base interactions energy: -116.014 where: short stacking energy: -56.317 Base-Backbone interact. energy: -0.003 local terms energy: -66.527009 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 2.996 (S_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: 155 Temperature: 1.000000 Total energy: -169.535405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.535405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.902110 (E_RNA) where: Base-Base interactions energy: -109.724 where: short stacking energy: -55.860 Base-Backbone interact. energy: -0.017 local terms energy: -65.137372 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -174.442367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.358273 (E_RNA) where: Base-Base interactions energy: -108.951 where: short stacking energy: -53.530 Base-Backbone interact. energy: -0.001 local terms energy: -68.032215 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -158.875611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.875611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.019437 (E_RNA) where: Base-Base interactions energy: -106.207 where: short stacking energy: -50.429 Base-Backbone interact. energy: -0.809 local terms energy: -58.291871 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -164.894554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.894554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.075064 (E_RNA) where: Base-Base interactions energy: -101.827 where: short stacking energy: -49.604 Base-Backbone interact. energy: -0.000 local terms energy: -64.248328 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -9.934 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 1.181 (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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -154.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.395118 (E_RNA) where: Base-Base interactions energy: -100.097 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.003 local terms energy: -60.294804 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 6.377 (S_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: 155 Temperature: 1.250000 Total energy: -145.310144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.310144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.122512 (E_RNA) where: Base-Base interactions energy: -95.813 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.134 local terms energy: -54.522615 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -131.566376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.566376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.264940 (E_RNA) where: Base-Base interactions energy: -79.509 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.001 local terms energy: -56.945625 where: bonds (distance) C4'-P energy: -5.308 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 4.699 (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: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -81.685332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.685332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.764498 (E_RNA) where: Base-Base interactions energy: -43.158 where: short stacking energy: -20.542 Base-Backbone interact. energy: -0.319 local terms energy: -52.342189 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -182.675206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.675206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.336369 (E_RNA) where: Base-Base interactions energy: -121.730 where: short stacking energy: -55.790 Base-Backbone interact. energy: -0.292 local terms energy: -65.314580 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -17.286 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -177.250918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.250918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.540885 (E_RNA) where: Base-Base interactions energy: -115.270 where: short stacking energy: -47.589 Base-Backbone interact. energy: -0.002 local terms energy: -67.268840 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 5.290 (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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -175.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.040375 (E_RNA) where: Base-Base interactions energy: -106.262 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.005 local terms energy: -72.240642 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -169.281447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.281447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.374194 (E_RNA) where: Base-Base interactions energy: -110.307 where: short stacking energy: -54.944 Base-Backbone interact. energy: -0.001 local terms energy: -63.961610 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -158.148777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.148777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.803680 (E_RNA) where: Base-Base interactions energy: -99.829 where: short stacking energy: -46.332 Base-Backbone interact. energy: -0.001 local terms energy: -60.973765 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 2.655 (S_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: 156 Temperature: 1.150000 Total energy: -155.976706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.976706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.561442 (E_RNA) where: Base-Base interactions energy: -100.338 where: short stacking energy: -50.319 Base-Backbone interact. energy: -0.001 local terms energy: -60.926915 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -138.699813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.699813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.859020 (E_RNA) where: Base-Base interactions energy: -91.605 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.115 local terms energy: -55.948367 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -2.235 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -137.592751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.592751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.729600 (E_RNA) where: Base-Base interactions energy: -84.989 where: short stacking energy: -40.145 Base-Backbone interact. energy: -0.028 local terms energy: -59.711887 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -138.456014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.456014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.678683 (E_RNA) where: Base-Base interactions energy: -95.122 where: short stacking energy: -44.545 Base-Backbone interact. energy: -0.002 local terms energy: -46.755498 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -2.940 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 3.223 (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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -113.404218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.404218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.710421 (E_RNA) where: Base-Base interactions energy: -65.578 where: short stacking energy: -19.386 Base-Backbone interact. energy: -0.447 local terms energy: -54.685796 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -9.155 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -187.420946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.420946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.176068 (E_RNA) where: Base-Base interactions energy: -117.037 where: short stacking energy: -49.913 Base-Backbone interact. energy: -0.000 local terms energy: -71.138521 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -19.527 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -178.148089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.148089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.355401 (E_RNA) where: Base-Base interactions energy: -111.115 where: short stacking energy: -56.609 Base-Backbone interact. energy: -0.005 local terms energy: -69.412513 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 2.207 (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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -177.405872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.405872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.472302 (E_RNA) where: Base-Base interactions energy: -107.489 where: short stacking energy: -51.070 Base-Backbone interact. energy: -0.349 local terms energy: -72.611530 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -161.442898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.442898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.922702 (E_RNA) where: Base-Base interactions energy: -97.941 where: short stacking energy: -47.427 Base-Backbone interact. energy: -0.010 local terms energy: -67.971755 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -19.854 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -170.677375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.677375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.065346 (E_RNA) where: Base-Base interactions energy: -109.788 where: short stacking energy: -56.573 Base-Backbone interact. energy: -0.001 local terms energy: -64.398509 where: bonds (distance) C4'-P energy: -7.270 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -153.753736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.753736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.569505 (E_RNA) where: Base-Base interactions energy: -96.955 where: short stacking energy: -43.483 Base-Backbone interact. energy: -0.001 local terms energy: -61.123962 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -151.083120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.083120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.149793 (E_RNA) where: Base-Base interactions energy: -101.671 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.701 local terms energy: -52.777628 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -2.820 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -157.629139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.629139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.878960 (E_RNA) where: Base-Base interactions energy: -100.061 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.708 local terms energy: -60.110132 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -8.460 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 3.250 (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: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -139.797034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.797034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.371837 (E_RNA) where: Base-Base interactions energy: -92.223 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.010 local terms energy: -53.138609 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -123.919505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.919505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.156704 (E_RNA) where: Base-Base interactions energy: -75.990 where: short stacking energy: -32.187 Base-Backbone interact. energy: -0.084 local terms energy: -57.082131 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -191.183997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.183997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.324755 (E_RNA) where: Base-Base interactions energy: -120.334 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.000 local terms energy: -72.480090 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 1.141 (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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -181.104690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.104690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.759734 (E_RNA) where: Base-Base interactions energy: -123.382 where: short stacking energy: -55.471 Base-Backbone interact. energy: -0.004 local terms energy: -65.569777 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -171.468384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.468384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.930203 (E_RNA) where: Base-Base interactions energy: -114.198 where: short stacking energy: -49.874 Base-Backbone interact. energy: -0.059 local terms energy: -63.961070 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -162.854767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.854767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.056832 (E_RNA) where: Base-Base interactions energy: -110.123 where: short stacking energy: -52.917 Base-Backbone interact. energy: -0.000 local terms energy: -54.933765 where: bonds (distance) C4'-P energy: -9.452 bonds (distance) P-C4' energy: -9.869 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -161.667502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.667502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.621497 (E_RNA) where: Base-Base interactions energy: -100.361 where: short stacking energy: -43.273 Base-Backbone interact. energy: -0.558 local terms energy: -66.701988 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -145.371991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.371991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.947462 (E_RNA) where: Base-Base interactions energy: -89.705 where: short stacking energy: -43.899 Base-Backbone interact. energy: -0.142 local terms energy: -62.100178 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -15.564 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -131.084946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.084946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.536864 (E_RNA) where: Base-Base interactions energy: -91.281 where: short stacking energy: -38.829 Base-Backbone interact. energy: -0.054 local terms energy: -51.971507 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 11.452 (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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -116.940940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.940940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.515384 (E_RNA) where: Base-Base interactions energy: -74.745 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.838 local terms energy: -49.954228 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -8.254 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -137.191062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.191062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.786217 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -34.761 Base-Backbone interact. energy: -0.008 local terms energy: -54.984150 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -10.991 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -11.987 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -103.100863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.100863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.732964 (E_RNA) where: Base-Base interactions energy: -60.206 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.037 local terms energy: -52.937042 where: bonds (distance) C4'-P energy: -7.496 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 9.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -185.949803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.949803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.706402 (E_RNA) where: Base-Base interactions energy: -117.483 where: short stacking energy: -55.774 Base-Backbone interact. energy: -0.004 local terms energy: -70.947933 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -179.633042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.633042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.178378 (E_RNA) where: Base-Base interactions energy: -113.318 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.022 local terms energy: -67.838449 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -15.562 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -179.559487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.559487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.897150 (E_RNA) where: Base-Base interactions energy: -113.679 where: short stacking energy: -58.673 Base-Backbone interact. energy: -0.239 local terms energy: -68.979125 where: bonds (distance) C4'-P energy: -8.096 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -164.232883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.232883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.019698 (E_RNA) where: Base-Base interactions energy: -105.079 where: short stacking energy: -46.203 Base-Backbone interact. energy: -0.793 local terms energy: -63.147297 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -153.707652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.707652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.634344 (E_RNA) where: Base-Base interactions energy: -101.327 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.893 local terms energy: -57.596463 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -9.301 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 5.927 (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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -169.108320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.108320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.921519 (E_RNA) where: Base-Base interactions energy: -105.274 where: short stacking energy: -56.479 Base-Backbone interact. energy: -0.721 local terms energy: -64.925599 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -144.624212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.624212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.612337 (E_RNA) where: Base-Base interactions energy: -102.995 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.060 local terms energy: -48.175229 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -0.957 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -133.336408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.336408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.493355 (E_RNA) where: Base-Base interactions energy: -94.482 where: short stacking energy: -35.511 Base-Backbone interact. energy: -0.094 local terms energy: -49.369655 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -112.049965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.049965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.600025 (E_RNA) where: Base-Base interactions energy: -63.236 where: short stacking energy: -23.078 Base-Backbone interact. energy: -0.278 local terms energy: -55.085616 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -132.643340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.643340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.268273 (E_RNA) where: Base-Base interactions energy: -84.511 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.033 local terms energy: -52.082730 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -179.701226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.701226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.930195 (E_RNA) where: Base-Base interactions energy: -112.666 where: short stacking energy: -52.494 Base-Backbone interact. energy: -0.283 local terms energy: -68.347291 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -178.512883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.512883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.817268 (E_RNA) where: Base-Base interactions energy: -115.036 where: short stacking energy: -61.918 Base-Backbone interact. energy: -0.581 local terms energy: -65.200462 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 2.304 (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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -170.647234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.647234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.850011 (E_RNA) where: Base-Base interactions energy: -111.102 where: short stacking energy: -41.478 Base-Backbone interact. energy: -0.415 local terms energy: -65.332996 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -15.207 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -175.796576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.796576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.448249 (E_RNA) where: Base-Base interactions energy: -110.652 where: short stacking energy: -56.082 Base-Backbone interact. energy: -0.399 local terms energy: -67.397679 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 2.652 (S_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: 160 Temperature: 1.100000 Total energy: -152.951691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.951691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.492935 (E_RNA) where: Base-Base interactions energy: -106.511 where: short stacking energy: -43.460 Base-Backbone interact. energy: -0.006 local terms energy: -54.012220 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -160.448899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.448899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.227277 (E_RNA) where: Base-Base interactions energy: -105.048 where: short stacking energy: -43.050 Base-Backbone interact. energy: -0.506 local terms energy: -60.673094 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 5.778 (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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -139.033139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.033139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.703685 (E_RNA) where: Base-Base interactions energy: -85.639 where: short stacking energy: -41.690 Base-Backbone interact. energy: -0.016 local terms energy: -57.048274 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -13.076 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -146.782913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.249710 (E_RNA) where: Base-Base interactions energy: -90.155 where: short stacking energy: -36.890 Base-Backbone interact. energy: -0.156 local terms energy: -60.543515 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -124.912486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.912486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.471492 (E_RNA) where: Base-Base interactions energy: -74.720 where: short stacking energy: -34.677 Base-Backbone interact. energy: -0.032 local terms energy: -58.723680 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -140.975547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.975547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.167472 (E_RNA) where: Base-Base interactions energy: -86.532 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.476 local terms energy: -58.471862 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -180.860749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.860749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.962366 (E_RNA) where: Base-Base interactions energy: -119.868 where: short stacking energy: -54.482 Base-Backbone interact. energy: -0.000 local terms energy: -63.339544 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -165.980332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.980332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.928801 (E_RNA) where: Base-Base interactions energy: -110.130 where: short stacking energy: -52.533 Base-Backbone interact. energy: -0.742 local terms energy: -58.966351 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -176.617863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.617863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.027916 (E_RNA) where: Base-Base interactions energy: -112.732 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.631 local terms energy: -65.664126 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -170.159597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.159597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.708840 (E_RNA) where: Base-Base interactions energy: -108.694 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.001 local terms energy: -64.057977 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -10.249 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 1.549 (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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -164.640723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.640723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.329175 (E_RNA) where: Base-Base interactions energy: -101.002 where: short stacking energy: -49.643 Base-Backbone interact. energy: -0.207 local terms energy: -67.023196 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -165.696695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.696695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.351759 (E_RNA) where: Base-Base interactions energy: -107.636 where: short stacking energy: -45.543 Base-Backbone interact. energy: -0.076 local terms energy: -64.215360 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -141.447372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.447372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.623469 (E_RNA) where: Base-Base interactions energy: -95.972 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.002 local terms energy: -49.649320 where: bonds (distance) C4'-P energy: -5.499 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -2.501 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 4.176 (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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -133.392104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.392104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.057305 (E_RNA) where: Base-Base interactions energy: -84.936 where: short stacking energy: -37.597 Base-Backbone interact. energy: 3.637 local terms energy: -62.757933 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 10.665 (S_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: 161 Temperature: 1.300000 Total energy: -106.786352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.516483 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -27.129 Base-Backbone interact. energy: -0.320 local terms energy: -43.058521 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -7.591 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -124.914931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.914931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.418538 (E_RNA) where: Base-Base interactions energy: -71.308 where: short stacking energy: -39.211 Base-Backbone interact. energy: -0.026 local terms energy: -59.290741 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -183.336847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.336847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.316450 (E_RNA) where: Base-Base interactions energy: -117.786 where: short stacking energy: -61.022 Base-Backbone interact. energy: -0.000 local terms energy: -67.180501 where: bonds (distance) C4'-P energy: -7.814 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -186.967086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.967086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.582694 (E_RNA) where: Base-Base interactions energy: -114.864 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.624 local terms energy: -76.195067 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -176.866143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.866143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.363124 (E_RNA) where: Base-Base interactions energy: -113.864 where: short stacking energy: -49.202 Base-Backbone interact. energy: -0.006 local terms energy: -64.492911 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 1.497 (S_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: 162 Temperature: 1.050000 Total energy: -176.466608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.466608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.372160 (E_RNA) where: Base-Base interactions energy: -111.217 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.211 local terms energy: -66.905944 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -168.719996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.719996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.517589 (E_RNA) where: Base-Base interactions energy: -107.929 where: short stacking energy: -57.175 Base-Backbone interact. energy: -0.001 local terms energy: -62.587743 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -2.806 tors. eta vs tors. theta energy: -18.663 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -145.584783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.584783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.130140 (E_RNA) where: Base-Base interactions energy: -94.522 where: short stacking energy: -43.869 Base-Backbone interact. energy: -0.061 local terms energy: -54.725893 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -9.642 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -142.750612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.750612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.837588 (E_RNA) where: Base-Base interactions energy: -94.962 where: short stacking energy: -46.847 Base-Backbone interact. energy: -0.125 local terms energy: -53.346448 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -155.512006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.512006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.505752 (E_RNA) where: Base-Base interactions energy: -95.746 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.001 local terms energy: -63.747622 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -142.651094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.651094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.991784 (E_RNA) where: Base-Base interactions energy: -84.973 where: short stacking energy: -41.635 Base-Backbone interact. energy: 1.307 local terms energy: -61.811767 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 2.341 (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: 162 Temperature: 1.350000 Total energy: -124.728658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.728658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.215990 (E_RNA) where: Base-Base interactions energy: -84.540 where: short stacking energy: -44.147 Base-Backbone interact. energy: -0.089 local terms energy: -52.588747 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -192.078470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.078470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.521215 (E_RNA) where: Base-Base interactions energy: -123.411 where: short stacking energy: -57.974 Base-Backbone interact. energy: -0.000 local terms energy: -70.327753 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -174.491253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.491253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.343001 (E_RNA) where: Base-Base interactions energy: -112.117 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.412 local terms energy: -64.209066 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 1.852 (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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -165.377144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.377144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.187076 (E_RNA) where: Base-Base interactions energy: -109.736 where: short stacking energy: -52.939 Base-Backbone interact. energy: -0.004 local terms energy: -58.447321 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -4.460 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 2.810 (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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -161.245237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.245237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.113078 (E_RNA) where: Base-Base interactions energy: -102.102 where: short stacking energy: -52.071 Base-Backbone interact. energy: -0.038 local terms energy: -63.600007 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -158.212191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.212191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.322285 (E_RNA) where: Base-Base interactions energy: -103.964 where: short stacking energy: -48.216 Base-Backbone interact. energy: -0.611 local terms energy: -56.101888 where: bonds (distance) C4'-P energy: -5.814 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -163.944148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.944148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.458418 (E_RNA) where: Base-Base interactions energy: -107.095 where: short stacking energy: -59.293 Base-Backbone interact. energy: -0.009 local terms energy: -59.575344 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -138.770681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.770681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.363374 (E_RNA) where: Base-Base interactions energy: -83.176 where: short stacking energy: -46.090 Base-Backbone interact. energy: -0.004 local terms energy: -60.240352 where: bonds (distance) C4'-P energy: -9.075 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -152.399191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.399191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.030556 (E_RNA) where: Base-Base interactions energy: -98.090 where: short stacking energy: -47.364 Base-Backbone interact. energy: 0.962 local terms energy: -57.902242 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -8.838 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 2.631 (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: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -133.307579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.307579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.048104 (E_RNA) where: Base-Base interactions energy: -83.673 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.060 local terms energy: -51.315435 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -7.532 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 1.741 (S_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: 163 Temperature: 1.350000 Total energy: -122.427458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.427458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.669220 (E_RNA) where: Base-Base interactions energy: -82.583 where: short stacking energy: -31.259 Base-Backbone interact. energy: -0.008 local terms energy: -50.543154 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -2.013 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -180.006771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.006771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.528803 (E_RNA) where: Base-Base interactions energy: -111.033 where: short stacking energy: -53.836 Base-Backbone interact. energy: -1.195 local terms energy: -70.544015 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -180.661132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.661132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.142287 (E_RNA) where: Base-Base interactions energy: -121.627 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.304 local terms energy: -60.210962 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 1.481 (S_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: 164 Temperature: 1.000000 Total energy: -170.713369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.713369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.158957 (E_RNA) where: Base-Base interactions energy: -104.848 where: short stacking energy: -49.710 Base-Backbone interact. energy: -0.045 local terms energy: -68.265574 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -153.691889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.691889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.200217 (E_RNA) where: Base-Base interactions energy: -96.630 where: short stacking energy: -43.634 Base-Backbone interact. energy: -0.055 local terms energy: -62.887499 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -158.170823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.170823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.568337 (E_RNA) where: Base-Base interactions energy: -106.360 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.192 local terms energy: -57.806225 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -145.156947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.156947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.427007 (E_RNA) where: Base-Base interactions energy: -97.112 where: short stacking energy: -45.762 Base-Backbone interact. energy: -0.142 local terms energy: -51.217514 where: bonds (distance) C4'-P energy: -5.098 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -138.101460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.101460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.915091 (E_RNA) where: Base-Base interactions energy: -96.142 where: short stacking energy: -41.423 Base-Backbone interact. energy: -0.070 local terms energy: -50.702406 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -6.715 flat angles C4'-P-C4' energy: -7.886 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 8.814 (S_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: 164 Temperature: 1.250000 Total energy: -152.469607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.469607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.880188 (E_RNA) where: Base-Base interactions energy: -96.286 where: short stacking energy: -42.677 Base-Backbone interact. energy: -0.002 local terms energy: -59.592448 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 3.411 (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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -139.663488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.663488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.492587 (E_RNA) where: Base-Base interactions energy: -89.431 where: short stacking energy: -41.618 Base-Backbone interact. energy: -0.002 local terms energy: -54.320742 where: bonds (distance) C4'-P energy: -7.429 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -3.978 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -140.971795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.971795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.996499 (E_RNA) where: Base-Base interactions energy: -88.886 where: short stacking energy: -37.087 Base-Backbone interact. energy: -0.060 local terms energy: -56.050469 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -180.514436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.514436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.763633 (E_RNA) where: Base-Base interactions energy: -112.872 where: short stacking energy: -55.917 Base-Backbone interact. energy: -0.001 local terms energy: -68.905211 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 1.249 (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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -176.246438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.246438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.836243 (E_RNA) where: Base-Base interactions energy: -115.987 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.003 local terms energy: -64.846376 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 4.590 (S_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: 165 Temperature: 1.000000 Total energy: -171.525858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.525858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.960625 (E_RNA) where: Base-Base interactions energy: -107.483 where: short stacking energy: -51.094 Base-Backbone interact. energy: -0.001 local terms energy: -67.228081 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -159.722323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.722323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.233655 (E_RNA) where: Base-Base interactions energy: -100.172 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.097 local terms energy: -64.249126 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -155.406926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.406926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.638046 (E_RNA) where: Base-Base interactions energy: -98.956 where: short stacking energy: -52.622 Base-Backbone interact. energy: -0.001 local terms energy: -60.475636 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -161.139923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.139923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.570214 (E_RNA) where: Base-Base interactions energy: -97.710 where: short stacking energy: -48.369 Base-Backbone interact. energy: -0.323 local terms energy: -68.122162 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -144.561035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.561035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.362935 (E_RNA) where: Base-Base interactions energy: -96.472 where: short stacking energy: -52.574 Base-Backbone interact. energy: -0.440 local terms energy: -54.120025 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -10.231 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -131.719923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.719923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.231067 (E_RNA) where: Base-Base interactions energy: -79.129 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.075 local terms energy: -58.027030 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 5.511 (S_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: 165 Temperature: 1.300000 Total energy: -125.276930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.276930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.000839 (E_RNA) where: Base-Base interactions energy: -76.665 where: short stacking energy: -36.884 Base-Backbone interact. energy: -0.603 local terms energy: -60.684912 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -129.610958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.610958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.441229 (E_RNA) where: Base-Base interactions energy: -81.867 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.071 local terms energy: -54.229745 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -9.988 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -190.925799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.925799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.146917 (E_RNA) where: Base-Base interactions energy: -117.198 where: short stacking energy: -59.322 Base-Backbone interact. energy: -0.000 local terms energy: -74.948686 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 1.221 (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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -165.322050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.322050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.699238 (E_RNA) where: Base-Base interactions energy: -100.020 where: short stacking energy: -47.641 Base-Backbone interact. energy: -0.404 local terms energy: -69.706491 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -171.124568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.124568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.843002 (E_RNA) where: Base-Base interactions energy: -111.072 where: short stacking energy: -50.960 Base-Backbone interact. energy: -0.016 local terms energy: -66.755252 where: bonds (distance) C4'-P energy: -8.874 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -174.955571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.955571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.454386 (E_RNA) where: Base-Base interactions energy: -111.004 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.000 local terms energy: -66.206454 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -166.388008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.388008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.011884 (E_RNA) where: Base-Base interactions energy: -102.289 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.632 local terms energy: -67.090376 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 3.624 (S_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: 166 Temperature: 1.150000 Total energy: -147.989225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.989225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.729855 (E_RNA) where: Base-Base interactions energy: -90.575 where: short stacking energy: -40.725 Base-Backbone interact. energy: -0.443 local terms energy: -59.711536 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 2.741 (S_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: 166 Temperature: 1.200000 Total energy: -139.335368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.335368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.343931 (E_RNA) where: Base-Base interactions energy: -95.190 where: short stacking energy: -38.231 Base-Backbone interact. energy: 0.079 local terms energy: -51.939612 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -2.561 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -143.762972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.762972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.316785 (E_RNA) where: Base-Base interactions energy: -92.760 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.006 local terms energy: -54.888042 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -118.593347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.593347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.860235 (E_RNA) where: Base-Base interactions energy: -73.206 where: short stacking energy: -34.056 Base-Backbone interact. energy: -0.274 local terms energy: -51.380673 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -9.203 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -130.532790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.532790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.694205 (E_RNA) where: Base-Base interactions energy: -85.261 where: short stacking energy: -47.942 Base-Backbone interact. energy: -0.019 local terms energy: -50.137757 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -181.253924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.253924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.301819 (E_RNA) where: Base-Base interactions energy: -109.742 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.468 local terms energy: -73.207963 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -172.256986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.256986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.150691 (E_RNA) where: Base-Base interactions energy: -116.055 where: short stacking energy: -49.803 Base-Backbone interact. energy: -0.742 local terms energy: -61.917295 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -175.222711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.222711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.864884 (E_RNA) where: Base-Base interactions energy: -112.412 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.001 local terms energy: -64.451862 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -162.608229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.608229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.283016 (E_RNA) where: Base-Base interactions energy: -109.990 where: short stacking energy: -53.827 Base-Backbone interact. energy: -0.002 local terms energy: -55.664388 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -149.944266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.944266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.255119 (E_RNA) where: Base-Base interactions energy: -96.034 where: short stacking energy: -45.955 Base-Backbone interact. energy: -0.000 local terms energy: -56.546749 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -164.664844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.664844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.506467 (E_RNA) where: Base-Base interactions energy: -104.495 where: short stacking energy: -52.109 Base-Backbone interact. energy: -0.000 local terms energy: -63.247328 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -150.485596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.485596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.575766 (E_RNA) where: Base-Base interactions energy: -93.802 where: short stacking energy: -45.774 Base-Backbone interact. energy: -1.122 local terms energy: -62.534478 where: bonds (distance) C4'-P energy: -9.847 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -148.788530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.788530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.669477 (E_RNA) where: Base-Base interactions energy: -97.833 where: short stacking energy: -54.083 Base-Backbone interact. energy: -0.006 local terms energy: -58.030069 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 5.881 (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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -124.055953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.055953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.295510 (E_RNA) where: Base-Base interactions energy: -82.258 where: short stacking energy: -32.892 Base-Backbone interact. energy: -0.068 local terms energy: -49.291645 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -142.453044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.453044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.557537 (E_RNA) where: Base-Base interactions energy: -90.525 where: short stacking energy: -44.443 Base-Backbone interact. energy: -0.005 local terms energy: -58.190249 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -184.889286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.889286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.743133 (E_RNA) where: Base-Base interactions energy: -121.315 where: short stacking energy: -58.256 Base-Backbone interact. energy: -0.004 local terms energy: -67.423885 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 3.854 (S_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: 168 Temperature: 0.950000 Total energy: -171.807338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.807338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.390842 (E_RNA) where: Base-Base interactions energy: -108.954 where: short stacking energy: -48.425 Base-Backbone interact. energy: -0.086 local terms energy: -71.977868 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -175.522575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.522575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.752933 (E_RNA) where: Base-Base interactions energy: -111.837 where: short stacking energy: -53.364 Base-Backbone interact. energy: -0.482 local terms energy: -65.434240 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -2.676 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -180.331869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.331869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.239024 (E_RNA) where: Base-Base interactions energy: -112.145 where: short stacking energy: -55.947 Base-Backbone interact. energy: -0.610 local terms energy: -70.484590 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 2.907 (S_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: 168 Temperature: 1.100000 Total energy: -156.278938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.278938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.422522 (E_RNA) where: Base-Base interactions energy: -98.110 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.031 local terms energy: -61.282199 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -154.839994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.839994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.349820 (E_RNA) where: Base-Base interactions energy: -100.101 where: short stacking energy: -48.542 Base-Backbone interact. energy: -0.399 local terms energy: -59.177404 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -147.467443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.467443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.702084 (E_RNA) where: Base-Base interactions energy: -100.378 where: short stacking energy: -43.669 Base-Backbone interact. energy: -0.001 local terms energy: -51.566392 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -141.788541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.788541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.828591 (E_RNA) where: Base-Base interactions energy: -95.450 where: short stacking energy: -44.497 Base-Backbone interact. energy: -0.094 local terms energy: -50.393988 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 4.040 (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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -129.018290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.018290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.233027 (E_RNA) where: Base-Base interactions energy: -84.038 where: short stacking energy: -33.079 Base-Backbone interact. energy: -0.632 local terms energy: -60.342916 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 15.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -135.021452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.021452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.519436 (E_RNA) where: Base-Base interactions energy: -88.230 where: short stacking energy: -37.648 Base-Backbone interact. energy: -1.299 local terms energy: -50.990540 where: bonds (distance) C4'-P energy: -6.195 bonds (distance) P-C4' energy: -9.288 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 5.498 (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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -182.538674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.538674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.562384 (E_RNA) where: Base-Base interactions energy: -116.490 where: short stacking energy: -58.447 Base-Backbone interact. energy: -0.150 local terms energy: -67.921592 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -184.742591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.742591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.201502 (E_RNA) where: Base-Base interactions energy: -114.217 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.721 local terms energy: -71.263894 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -172.238673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.238673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.705767 (E_RNA) where: Base-Base interactions energy: -112.088 where: short stacking energy: -51.062 Base-Backbone interact. energy: -0.002 local terms energy: -65.001215 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -10.865 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -169.529742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.529742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.417485 (E_RNA) where: Base-Base interactions energy: -109.329 where: short stacking energy: -54.675 Base-Backbone interact. energy: -0.009 local terms energy: -62.462844 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -166.537276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.537276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.989552 (E_RNA) where: Base-Base interactions energy: -110.660 where: short stacking energy: -51.961 Base-Backbone interact. energy: -0.004 local terms energy: -59.324914 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 3.452 (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: 169 Temperature: 1.150000 Total energy: -165.983456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.983456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.886357 (E_RNA) where: Base-Base interactions energy: -109.616 where: short stacking energy: -50.005 Base-Backbone interact. energy: -1.231 local terms energy: -59.039820 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -10.204 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -144.617392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.617392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.412476 (E_RNA) where: Base-Base interactions energy: -90.682 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.061 local terms energy: -58.669716 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -11.152 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -103.915890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.915890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.385461 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -24.858 Base-Backbone interact. energy: -0.202 local terms energy: -47.011236 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -144.119967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.119967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.197813 (E_RNA) where: Base-Base interactions energy: -113.011 where: short stacking energy: -45.326 Base-Backbone interact. energy: -0.597 local terms energy: -37.253374 where: bonds (distance) C4'-P energy: -5.400 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -5.861 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -129.786458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.786458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.553571 (E_RNA) where: Base-Base interactions energy: -81.758 where: short stacking energy: -38.542 Base-Backbone interact. energy: -1.196 local terms energy: -52.600372 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 5.767 (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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -180.327910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.327910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.807010 (E_RNA) where: Base-Base interactions energy: -122.001 where: short stacking energy: -46.918 Base-Backbone interact. energy: -0.907 local terms energy: -62.898571 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -176.386685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.386685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.680096 (E_RNA) where: Base-Base interactions energy: -110.633 where: short stacking energy: -56.792 Base-Backbone interact. energy: -0.000 local terms energy: -67.258762 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -186.891436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.891436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.946399 (E_RNA) where: Base-Base interactions energy: -120.938 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.238 local terms energy: -70.539679 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -165.063847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.063847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.185971 (E_RNA) where: Base-Base interactions energy: -113.036 where: short stacking energy: -49.768 Base-Backbone interact. energy: -0.011 local terms energy: -57.758627 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 5.122 (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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -166.857362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.857362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.824924 (E_RNA) where: Base-Base interactions energy: -110.400 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.001 local terms energy: -58.692295 where: bonds (distance) C4'-P energy: -5.806 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 1.968 (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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -150.037056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.037056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.039081 (E_RNA) where: Base-Base interactions energy: -105.548 where: short stacking energy: -52.114 Base-Backbone interact. energy: -0.000 local terms energy: -57.489739 where: bonds (distance) C4'-P energy: -6.012 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -122.500729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.500729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.037524 (E_RNA) where: Base-Base interactions energy: -93.681 where: short stacking energy: -39.932 Base-Backbone interact. energy: -0.194 local terms energy: -44.162145 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -7.449 flat angles C4'-P-C4' energy: -4.405 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 15.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -131.280378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.280378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.346711 (E_RNA) where: Base-Base interactions energy: -81.755 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.136 local terms energy: -55.455787 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -9.863 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -11.433 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: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -134.912960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.912960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.266081 (E_RNA) where: Base-Base interactions energy: -85.357 where: short stacking energy: -38.316 Base-Backbone interact. energy: 0.352 local terms energy: -54.261430 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -126.950019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.950019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.202479 (E_RNA) where: Base-Base interactions energy: -81.919 where: short stacking energy: -38.724 Base-Backbone interact. energy: -0.297 local terms energy: -53.043348 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -162.841389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.841389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.020797 (E_RNA) where: Base-Base interactions energy: -101.861 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.405 local terms energy: -62.754149 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 2.179 (S_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: 171 Temperature: 0.950000 Total energy: -178.220987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.220987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.875565 (E_RNA) where: Base-Base interactions energy: -115.611 where: short stacking energy: -52.567 Base-Backbone interact. energy: -0.060 local terms energy: -67.480491 where: bonds (distance) C4'-P energy: -6.871 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 4.655 (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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -177.670770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.670770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.139673 (E_RNA) where: Base-Base interactions energy: -115.666 where: short stacking energy: -56.816 Base-Backbone interact. energy: -0.088 local terms energy: -65.283657 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -168.428373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.428373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.326425 (E_RNA) where: Base-Base interactions energy: -100.052 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.125 local terms energy: -71.149797 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 2.898 (S_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: 171 Temperature: 1.100000 Total energy: -162.925621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.925621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.688368 (E_RNA) where: Base-Base interactions energy: -107.301 where: short stacking energy: -49.876 Base-Backbone interact. energy: -0.002 local terms energy: -63.437855 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -157.257910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.257910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.918174 (E_RNA) where: Base-Base interactions energy: -108.116 where: short stacking energy: -45.738 Base-Backbone interact. energy: -0.602 local terms energy: -54.956463 where: bonds (distance) C4'-P energy: -7.296 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -112.598493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.598493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.516408 (E_RNA) where: Base-Base interactions energy: -82.354 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.268 local terms energy: -45.894725 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -6.501 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 15.918 (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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -133.593849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.593849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.258134 (E_RNA) where: Base-Base interactions energy: -77.787 where: short stacking energy: -38.189 Base-Backbone interact. energy: -1.649 local terms energy: -62.143905 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -115.378833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.378833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.297609 (E_RNA) where: Base-Base interactions energy: -85.460 where: short stacking energy: -23.486 Base-Backbone interact. energy: 0.074 local terms energy: -40.223453 where: bonds (distance) C4'-P energy: -6.931 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -124.034111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.034111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.017467 (E_RNA) where: Base-Base interactions energy: -78.906 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.604 local terms energy: -54.319000 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -7.908 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -180.425489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.425489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.184936 (E_RNA) where: Base-Base interactions energy: -115.298 where: short stacking energy: -59.904 Base-Backbone interact. energy: -0.043 local terms energy: -69.163265 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -173.541948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.541948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.799538 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -53.293 Base-Backbone interact. energy: -0.001 local terms energy: -67.450674 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -175.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.341271 (E_RNA) where: Base-Base interactions energy: -114.770 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.123 local terms energy: -62.732529 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 1.948 (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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -175.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.270363 (E_RNA) where: Base-Base interactions energy: -108.722 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.001 local terms energy: -69.840615 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -165.353549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.353549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.651309 (E_RNA) where: Base-Base interactions energy: -105.485 where: short stacking energy: -46.433 Base-Backbone interact. energy: -0.102 local terms energy: -62.064669 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -154.023985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.023985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.420937 (E_RNA) where: Base-Base interactions energy: -95.212 where: short stacking energy: -44.229 Base-Backbone interact. energy: -0.126 local terms energy: -62.123819 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 3.397 (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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -153.014849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.014849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.799273 (E_RNA) where: Base-Base interactions energy: -100.228 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.002 local terms energy: -57.569456 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 4.784 (S_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: 172 Temperature: 1.250000 Total energy: -136.369084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.369084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.881755 (E_RNA) where: Base-Base interactions energy: -87.413 where: short stacking energy: -35.960 Base-Backbone interact. energy: -0.934 local terms energy: -57.861322 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -139.609740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.609740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.926383 (E_RNA) where: Base-Base interactions energy: -99.362 where: short stacking energy: -38.906 Base-Backbone interact. energy: -0.046 local terms energy: -46.742510 where: bonds (distance) C4'-P energy: -5.098 bonds (distance) P-C4' energy: -7.042 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -113.487974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.487974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.404104 (E_RNA) where: Base-Base interactions energy: -79.539 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.005 local terms energy: -41.543637 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -181.288068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.288068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.838526 (E_RNA) where: Base-Base interactions energy: -111.133 where: short stacking energy: -58.421 Base-Backbone interact. energy: -0.000 local terms energy: -73.815644 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -178.994154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.994154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.723182 (E_RNA) where: Base-Base interactions energy: -121.192 where: short stacking energy: -56.071 Base-Backbone interact. energy: -0.713 local terms energy: -64.197155 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -174.113894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.113894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.814771 (E_RNA) where: Base-Base interactions energy: -107.415 where: short stacking energy: -55.810 Base-Backbone interact. energy: -0.012 local terms energy: -68.787511 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -163.044388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.044388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.270441 (E_RNA) where: Base-Base interactions energy: -108.658 where: short stacking energy: -56.987 Base-Backbone interact. energy: -0.016 local terms energy: -58.605371 where: bonds (distance) C4'-P energy: -8.174 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -176.162092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.162092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.412909 (E_RNA) where: Base-Base interactions energy: -108.433 where: short stacking energy: -56.507 Base-Backbone interact. energy: -0.216 local terms energy: -72.085444 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -153.101052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.101052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.059384 (E_RNA) where: Base-Base interactions energy: -99.472 where: short stacking energy: -45.463 Base-Backbone interact. energy: -0.001 local terms energy: -55.586086 where: bonds (distance) C4'-P energy: -5.676 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 1.958 (S_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: 173 Temperature: 1.200000 Total energy: -143.815400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.815400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.874474 (E_RNA) where: Base-Base interactions energy: -89.841 where: short stacking energy: -35.078 Base-Backbone interact. energy: 0.571 local terms energy: -58.210387 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -8.627 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -123.361137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.361137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.560981 (E_RNA) where: Base-Base interactions energy: -83.042 where: short stacking energy: -34.651 Base-Backbone interact. energy: -0.119 local terms energy: -49.400305 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -122.357635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.357635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.244277 (E_RNA) where: Base-Base interactions energy: -77.294 where: short stacking energy: -29.263 Base-Backbone interact. energy: -0.087 local terms energy: -49.863170 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -11.079 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -113.465641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.465641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.996502 (E_RNA) where: Base-Base interactions energy: -78.337 where: short stacking energy: -32.968 Base-Backbone interact. energy: -0.109 local terms energy: -48.660284 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -3.900 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 12.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -176.829549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.829549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.047305 (E_RNA) where: Base-Base interactions energy: -110.952 where: short stacking energy: -53.647 Base-Backbone interact. energy: -0.414 local terms energy: -67.681231 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 2.218 (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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -179.151535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.151535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.432686 (E_RNA) where: Base-Base interactions energy: -112.281 where: short stacking energy: -58.154 Base-Backbone interact. energy: -0.323 local terms energy: -71.166788 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -174.346604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.346604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.953098 (E_RNA) where: Base-Base interactions energy: -112.201 where: short stacking energy: -55.847 Base-Backbone interact. energy: -0.001 local terms energy: -66.000096 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -170.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.267522 (E_RNA) where: Base-Base interactions energy: -107.316 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.000 local terms energy: -66.829366 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 3.113 (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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -152.179522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.179522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.805368 (E_RNA) where: Base-Base interactions energy: -97.493 where: short stacking energy: -44.585 Base-Backbone interact. energy: -0.006 local terms energy: -57.306449 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 2.626 (S_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: 174 Temperature: 1.150000 Total energy: -156.244901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.244901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.366561 (E_RNA) where: Base-Base interactions energy: -97.185 where: short stacking energy: -44.888 Base-Backbone interact. energy: -0.178 local terms energy: -65.477897 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -164.871221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.871221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.176853 (E_RNA) where: Base-Base interactions energy: -105.514 where: short stacking energy: -51.217 Base-Backbone interact. energy: -0.000 local terms energy: -60.711510 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 1.306 (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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -114.688546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.688546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.208133 (E_RNA) where: Base-Base interactions energy: -84.729 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.157 local terms energy: -42.648472 where: bonds (distance) C4'-P energy: -6.137 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 12.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -128.706876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.706876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.776659 (E_RNA) where: Base-Base interactions energy: -86.495 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.069 local terms energy: -46.212047 where: bonds (distance) C4'-P energy: -3.392 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -14.546 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -95.907413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.907413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.452322 (E_RNA) where: Base-Base interactions energy: -69.468 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.251 local terms energy: -36.733284 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -9.401 flat angles C4'-P-C4' energy: -3.636 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 10.545 (S_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: 175 Temperature: 0.900000 Total energy: -176.224696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.224696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.918335 (E_RNA) where: Base-Base interactions energy: -111.710 where: short stacking energy: -50.612 Base-Backbone interact. energy: -0.006 local terms energy: -68.202766 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 3.694 (S_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: 175 Temperature: 0.950000 Total energy: -184.061598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.061598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.973875 (E_RNA) where: Base-Base interactions energy: -119.128 where: short stacking energy: -58.848 Base-Backbone interact. energy: -0.297 local terms energy: -68.800225 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -174.776880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.776880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.269280 (E_RNA) where: Base-Base interactions energy: -111.674 where: short stacking energy: -56.819 Base-Backbone interact. energy: -0.001 local terms energy: -64.595172 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -16.814 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: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -156.159264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.159264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.719811 (E_RNA) where: Base-Base interactions energy: -102.358 where: short stacking energy: -46.769 Base-Backbone interact. energy: -0.032 local terms energy: -56.329955 where: bonds (distance) C4'-P energy: -3.912 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -160.566856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.566856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.788453 (E_RNA) where: Base-Base interactions energy: -105.006 where: short stacking energy: -57.495 Base-Backbone interact. energy: -0.001 local terms energy: -56.781814 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -5.949 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 1.222 (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: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -145.474787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.474787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.125484 (E_RNA) where: Base-Base interactions energy: -91.969 where: short stacking energy: -43.390 Base-Backbone interact. energy: -0.001 local terms energy: -57.421250 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -143.490790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.490790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.838737 (E_RNA) where: Base-Base interactions energy: -98.375 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.243 local terms energy: -51.464289 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -0.767 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 6.348 (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: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -119.116448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.116448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.012207 (E_RNA) where: Base-Base interactions energy: -77.620 where: short stacking energy: -27.497 Base-Backbone interact. energy: -0.005 local terms energy: -53.040113 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 10.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -131.269536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.269536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.157226 (E_RNA) where: Base-Base interactions energy: -80.847 where: short stacking energy: -40.317 Base-Backbone interact. energy: -0.156 local terms energy: -57.721859 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -8.971 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -125.190534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.190534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.989586 (E_RNA) where: Base-Base interactions energy: -80.410 where: short stacking energy: -36.169 Base-Backbone interact. energy: -1.337 local terms energy: -53.984493 where: bonds (distance) C4'-P energy: -7.093 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -180.800133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.800133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.237283 (E_RNA) where: Base-Base interactions energy: -110.615 where: short stacking energy: -51.739 Base-Backbone interact. energy: -0.164 local terms energy: -74.208756 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -175.708310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.708310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.780120 (E_RNA) where: Base-Base interactions energy: -117.029 where: short stacking energy: -53.215 Base-Backbone interact. energy: -0.001 local terms energy: -62.091952 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -179.024089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.024089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.965768 (E_RNA) where: Base-Base interactions energy: -112.628 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.007 local terms energy: -68.785516 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -160.053114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.053114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.083821 (E_RNA) where: Base-Base interactions energy: -110.713 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.189 local terms energy: -59.181241 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 10.031 (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: 176 Temperature: 1.100000 Total energy: -147.756424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.756424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.885670 (E_RNA) where: Base-Base interactions energy: -106.014 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.054 local terms energy: -47.816969 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -7.552 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -137.227900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.227900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.284122 (E_RNA) where: Base-Base interactions energy: -86.527 where: short stacking energy: -41.270 Base-Backbone interact. energy: -0.002 local terms energy: -55.392565 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -112.192821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.192821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.268619 (E_RNA) where: Base-Base interactions energy: -75.989 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.018 local terms energy: -43.505232 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -9.921 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -141.864754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.864754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.378271 (E_RNA) where: Base-Base interactions energy: -82.372 where: short stacking energy: -36.127 Base-Backbone interact. energy: -0.011 local terms energy: -68.125764 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -134.078607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.078607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.905511 (E_RNA) where: Base-Base interactions energy: -85.943 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.005 local terms energy: -52.957562 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -117.650666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.650666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.560653 (E_RNA) where: Base-Base interactions energy: -91.280 where: short stacking energy: -37.620 Base-Backbone interact. energy: -0.506 local terms energy: -38.198446 where: bonds (distance) C4'-P energy: -4.395 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -5.870 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 10.910 (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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -182.721168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.721168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.104772 (E_RNA) where: Base-Base interactions energy: -113.627 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.044 local terms energy: -70.705609 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -177.551091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.551091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.441211 (E_RNA) where: Base-Base interactions energy: -111.177 where: short stacking energy: -54.436 Base-Backbone interact. energy: -0.001 local terms energy: -68.639050 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -177.467136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.467136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.404473 (E_RNA) where: Base-Base interactions energy: -114.142 where: short stacking energy: -56.061 Base-Backbone interact. energy: -0.399 local terms energy: -64.863159 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 1.937 (S_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: 177 Temperature: 1.050000 Total energy: -172.733981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.733981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.297276 (E_RNA) where: Base-Base interactions energy: -111.823 where: short stacking energy: -52.919 Base-Backbone interact. energy: -0.566 local terms energy: -61.908379 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -171.391928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.391928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.228560 (E_RNA) where: Base-Base interactions energy: -108.325 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.000 local terms energy: -64.903563 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 1.837 (S_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: 177 Temperature: 1.150000 Total energy: -137.204472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.204472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.559321 (E_RNA) where: Base-Base interactions energy: -94.868 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.197 local terms energy: -50.971225 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 8.355 (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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -126.940023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.940023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.124974 (E_RNA) where: Base-Base interactions energy: -83.941 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.565 local terms energy: -52.961873 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -141.534550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.534550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.508817 (E_RNA) where: Base-Base interactions energy: -91.926 where: short stacking energy: -45.005 Base-Backbone interact. energy: -0.001 local terms energy: -55.804183 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -9.210 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -123.486065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.486065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.288702 (E_RNA) where: Base-Base interactions energy: -79.830 where: short stacking energy: -33.373 Base-Backbone interact. energy: -0.061 local terms energy: -54.894069 where: bonds (distance) C4'-P energy: -5.189 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -105.862242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.862242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.665017 (E_RNA) where: Base-Base interactions energy: -68.661 where: short stacking energy: -35.785 Base-Backbone interact. energy: -0.020 local terms energy: -47.486076 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -185.900976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.900976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.391611 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -58.025 Base-Backbone interact. energy: -0.015 local terms energy: -74.632009 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -173.483717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.483717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.506186 (E_RNA) where: Base-Base interactions energy: -111.318 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.000 local terms energy: -64.719922 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -174.211858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.211858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.431122 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.227 local terms energy: -68.444844 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -172.381511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.381511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.020621 (E_RNA) where: Base-Base interactions energy: -110.423 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.000 local terms energy: -67.321523 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -146.484830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.484830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.347078 (E_RNA) where: Base-Base interactions energy: -90.510 where: short stacking energy: -44.106 Base-Backbone interact. energy: -0.000 local terms energy: -62.277119 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -150.799889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.799889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.019017 (E_RNA) where: Base-Base interactions energy: -97.404 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.122 local terms energy: -63.162428 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -132.703918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.703918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.454320 (E_RNA) where: Base-Base interactions energy: -87.297 where: short stacking energy: -34.642 Base-Backbone interact. energy: -0.569 local terms energy: -51.859303 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -149.280163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.280163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.065401 (E_RNA) where: Base-Base interactions energy: -94.677 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.001 local terms energy: -57.394859 where: bonds (distance) C4'-P energy: -4.548 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 2.785 (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: 178 Temperature: 1.300000 Total energy: -126.091623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.091623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.839554 (E_RNA) where: Base-Base interactions energy: -81.602 where: short stacking energy: -28.590 Base-Backbone interact. energy: -0.017 local terms energy: -50.878576 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -118.105320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.105320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.554689 (E_RNA) where: Base-Base interactions energy: -75.209 where: short stacking energy: -26.557 Base-Backbone interact. energy: -0.121 local terms energy: -55.341989 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 12.449 (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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -186.071168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.071168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.911538 (E_RNA) where: Base-Base interactions energy: -114.130 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.003 local terms energy: -73.778270 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -18.815 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -182.848448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.848448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.243697 (E_RNA) where: Base-Base interactions energy: -117.875 where: short stacking energy: -53.994 Base-Backbone interact. energy: -0.001 local terms energy: -67.503397 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -174.642683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.642683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.434280 (E_RNA) where: Base-Base interactions energy: -114.246 where: short stacking energy: -59.864 Base-Backbone interact. energy: -0.003 local terms energy: -62.184642 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -19.032 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -170.497119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.497119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.307171 (E_RNA) where: Base-Base interactions energy: -109.743 where: short stacking energy: -55.320 Base-Backbone interact. energy: -0.003 local terms energy: -65.737690 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -10.081 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 4.810 (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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -134.009723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.009723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.527240 (E_RNA) where: Base-Base interactions energy: -91.195 where: short stacking energy: -24.293 Base-Backbone interact. energy: 0.196 local terms energy: -51.527832 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -6.714 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: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -155.607120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.607120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.034920 (E_RNA) where: Base-Base interactions energy: -96.599 where: short stacking energy: -42.758 Base-Backbone interact. energy: -0.265 local terms energy: -65.078467 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -163.301540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.301540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.694876 (E_RNA) where: Base-Base interactions energy: -103.635 where: short stacking energy: -53.894 Base-Backbone interact. energy: -0.009 local terms energy: -63.061547 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -140.030417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.030417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.974065 (E_RNA) where: Base-Base interactions energy: -84.960 where: short stacking energy: -47.275 Base-Backbone interact. energy: -0.630 local terms energy: -57.384342 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -7.650 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -140.684916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.684916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.183810 (E_RNA) where: Base-Base interactions energy: -95.143 where: short stacking energy: -45.613 Base-Backbone interact. energy: -0.740 local terms energy: -49.300752 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -9.350 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -127.749424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.749424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.270392 (E_RNA) where: Base-Base interactions energy: -83.757 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.239 local terms energy: -50.472476 where: bonds (distance) C4'-P energy: -4.791 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -183.811126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.811126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.935182 (E_RNA) where: Base-Base interactions energy: -114.009 where: short stacking energy: -58.319 Base-Backbone interact. energy: -0.004 local terms energy: -71.552705 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -182.981983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.981983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.225464 (E_RNA) where: Base-Base interactions energy: -121.777 where: short stacking energy: -60.748 Base-Backbone interact. energy: -0.001 local terms energy: -62.447419 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 1.243 (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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -149.553479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.553479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.314555 (E_RNA) where: Base-Base interactions energy: -93.389 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.008 local terms energy: -64.418734 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -168.330854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.330854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.644416 (E_RNA) where: Base-Base interactions energy: -107.402 where: short stacking energy: -54.113 Base-Backbone interact. energy: -0.168 local terms energy: -64.074804 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -161.158536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.158536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.792180 (E_RNA) where: Base-Base interactions energy: -102.808 where: short stacking energy: -44.460 Base-Backbone interact. energy: -0.002 local terms energy: -61.517929 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -152.883777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.883777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.605130 (E_RNA) where: Base-Base interactions energy: -95.708 where: short stacking energy: -41.452 Base-Backbone interact. energy: -0.151 local terms energy: -59.930384 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -9.026 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -161.031102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.031102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.024430 (E_RNA) where: Base-Base interactions energy: -102.363 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.228 local terms energy: -64.332522 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -136.833890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.833890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.446271 (E_RNA) where: Base-Base interactions energy: -100.270 where: short stacking energy: -33.499 Base-Backbone interact. energy: 0.056 local terms energy: -45.232334 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -2.129 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 8.612 (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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -129.112942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.112942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.425593 (E_RNA) where: Base-Base interactions energy: -75.459 where: short stacking energy: -35.733 Base-Backbone interact. energy: -0.002 local terms energy: -59.277647 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -9.647 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 5.313 (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: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -123.397952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.397952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.992417 (E_RNA) where: Base-Base interactions energy: -82.323 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.038 local terms energy: -49.595041 where: bonds (distance) C4'-P energy: -5.420 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 7.594 (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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -181.512189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.512189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.864766 (E_RNA) where: Base-Base interactions energy: -118.580 where: short stacking energy: -59.513 Base-Backbone interact. energy: -0.000 local terms energy: -64.840352 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -178.015495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.015495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.009875 (E_RNA) where: Base-Base interactions energy: -114.500 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.008 local terms energy: -67.322216 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -182.367687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.367687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.409066 (E_RNA) where: Base-Base interactions energy: -115.791 where: short stacking energy: -57.510 Base-Backbone interact. energy: -0.703 local terms energy: -69.338549 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -164.019082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.019082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.543920 (E_RNA) where: Base-Base interactions energy: -106.749 where: short stacking energy: -47.032 Base-Backbone interact. energy: -0.015 local terms energy: -62.780086 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -15.245 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -158.312929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.312929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.041710 (E_RNA) where: Base-Base interactions energy: -100.224 where: short stacking energy: -54.636 Base-Backbone interact. energy: -0.063 local terms energy: -61.963633 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -155.437973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.437973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.946288 (E_RNA) where: Base-Base interactions energy: -92.811 where: short stacking energy: -38.852 Base-Backbone interact. energy: -0.129 local terms energy: -66.554854 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -160.663817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.663817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.028166 (E_RNA) where: Base-Base interactions energy: -103.017 where: short stacking energy: -51.644 Base-Backbone interact. energy: -0.022 local terms energy: -62.135845 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -134.349366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.349366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.420276 (E_RNA) where: Base-Base interactions energy: -85.163 where: short stacking energy: -38.525 Base-Backbone interact. energy: -0.041 local terms energy: -55.455484 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -124.659642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.659642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.468989 (E_RNA) where: Base-Base interactions energy: -81.571 where: short stacking energy: -33.266 Base-Backbone interact. energy: -0.046 local terms energy: -52.851558 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -121.218630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.218630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.472162 (E_RNA) where: Base-Base interactions energy: -71.760 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.236 local terms energy: -62.123079 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -181.232255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.232255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.707331 (E_RNA) where: Base-Base interactions energy: -117.050 where: short stacking energy: -49.608 Base-Backbone interact. energy: -0.797 local terms energy: -67.983777 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -182.187577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.187577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.591985 (E_RNA) where: Base-Base interactions energy: -115.727 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.001 local terms energy: -68.483039 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 1.404 (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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -180.015771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.015771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.668784 (E_RNA) where: Base-Base interactions energy: -109.983 where: short stacking energy: -54.051 Base-Backbone interact. energy: -0.000 local terms energy: -74.365714 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -171.697178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.697178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.900555 (E_RNA) where: Base-Base interactions energy: -109.191 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.000 local terms energy: -66.170237 where: bonds (distance) C4'-P energy: -9.259 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -142.738301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.738301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.659119 (E_RNA) where: Base-Base interactions energy: -96.540 where: short stacking energy: -44.308 Base-Backbone interact. energy: -0.197 local terms energy: -51.921324 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -13.247 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -130.642069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.619555 (E_RNA) where: Base-Base interactions energy: -80.183 where: short stacking energy: -35.558 Base-Backbone interact. energy: 0.812 local terms energy: -57.467885 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 5.977 (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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -133.265597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.265597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.488194 (E_RNA) where: Base-Base interactions energy: -96.111 where: short stacking energy: -42.682 Base-Backbone interact. energy: -0.019 local terms energy: -48.871467 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 11.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -150.141628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.141628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.003221 (E_RNA) where: Base-Base interactions energy: -95.197 where: short stacking energy: -44.426 Base-Backbone interact. energy: -0.412 local terms energy: -64.095763 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 7.862 (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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -149.768221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.768221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.065271 (E_RNA) where: Base-Base interactions energy: -89.204 where: short stacking energy: -41.141 Base-Backbone interact. energy: 0.211 local terms energy: -67.072932 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -100.485184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.485184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.042144 (E_RNA) where: Base-Base interactions energy: -67.955 where: short stacking energy: -32.616 Base-Backbone interact. energy: -0.173 local terms energy: -43.146055 where: bonds (distance) C4'-P energy: -5.714 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -180.585373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.585373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.252361 (E_RNA) where: Base-Base interactions energy: -116.226 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.000 local terms energy: -69.147407 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -185.827485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.827485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.467868 (E_RNA) where: Base-Base interactions energy: -122.527 where: short stacking energy: -58.758 Base-Backbone interact. energy: -0.001 local terms energy: -66.111335 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -178.456416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.456416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.606869 (E_RNA) where: Base-Base interactions energy: -107.981 where: short stacking energy: -50.563 Base-Backbone interact. energy: -0.001 local terms energy: -71.625267 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -168.073539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.073539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.299830 (E_RNA) where: Base-Base interactions energy: -105.194 where: short stacking energy: -43.920 Base-Backbone interact. energy: -0.791 local terms energy: -66.781845 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 4.226 (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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -161.497560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.497560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.170666 (E_RNA) where: Base-Base interactions energy: -101.574 where: short stacking energy: -51.621 Base-Backbone interact. energy: -0.000 local terms energy: -62.880715 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -124.403962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.403962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.470308 (E_RNA) where: Base-Base interactions energy: -80.300 where: short stacking energy: -37.692 Base-Backbone interact. energy: -0.108 local terms energy: -52.667658 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -138.555776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.555776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.920546 (E_RNA) where: Base-Base interactions energy: -101.342 where: short stacking energy: -37.973 Base-Backbone interact. energy: -0.165 local terms energy: -51.155489 where: bonds (distance) C4'-P energy: -7.052 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 11.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -145.229879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.229879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.826250 (E_RNA) where: Base-Base interactions energy: -90.017 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.000 local terms energy: -58.854282 where: bonds (distance) C4'-P energy: -7.168 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -117.137137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.137137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.543853 (E_RNA) where: Base-Base interactions energy: -89.160 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.193 local terms energy: -38.422870 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -6.102 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -121.604333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.604333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.501031 (E_RNA) where: Base-Base interactions energy: -73.360 where: short stacking energy: -36.292 Base-Backbone interact. energy: -0.001 local terms energy: -58.397143 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 8.897 (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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -181.740005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.740005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.931275 (E_RNA) where: Base-Base interactions energy: -114.455 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.003 local terms energy: -68.667139 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -182.373641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.373641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.556193 (E_RNA) where: Base-Base interactions energy: -119.230 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.002 local terms energy: -65.820215 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 2.183 (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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -177.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.285802 (E_RNA) where: Base-Base interactions energy: -119.715 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.001 local terms energy: -64.548488 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 5.871 (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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -163.845434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.845434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.862685 (E_RNA) where: Base-Base interactions energy: -101.097 where: short stacking energy: -48.989 Base-Backbone interact. energy: -0.708 local terms energy: -64.057799 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -18.557 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: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -152.966544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.966544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.684961 (E_RNA) where: Base-Base interactions energy: -100.416 where: short stacking energy: -43.622 Base-Backbone interact. energy: -0.317 local terms energy: -61.675512 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -148.186771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.186771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.288515 (E_RNA) where: Base-Base interactions energy: -100.471 where: short stacking energy: -44.539 Base-Backbone interact. energy: 0.329 local terms energy: -55.641326 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -145.731501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.731501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.773435 (E_RNA) where: Base-Base interactions energy: -93.881 where: short stacking energy: -38.466 Base-Backbone interact. energy: -0.002 local terms energy: -58.825550 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -138.326931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.326931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.202486 (E_RNA) where: Base-Base interactions energy: -82.920 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.000 local terms energy: -61.699429 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -121.064415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.064415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.638025 (E_RNA) where: Base-Base interactions energy: -72.072 where: short stacking energy: -33.807 Base-Backbone interact. energy: -0.088 local terms energy: -56.529030 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -124.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.240666 (E_RNA) where: Base-Base interactions energy: -75.037 where: short stacking energy: -27.159 Base-Backbone interact. energy: -0.183 local terms energy: -57.339603 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 7.247 (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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -188.737515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.737515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.889848 (E_RNA) where: Base-Base interactions energy: -122.693 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.011 local terms energy: -67.185687 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -183.534899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.534899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.215975 (E_RNA) where: Base-Base interactions energy: -118.662 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.001 local terms energy: -65.553337 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -18.125 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: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -169.327426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.327426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.824603 (E_RNA) where: Base-Base interactions energy: -105.008 where: short stacking energy: -50.548 Base-Backbone interact. energy: -0.219 local terms energy: -70.255049 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -151.529327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.529327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.794513 (E_RNA) where: Base-Base interactions energy: -96.851 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.254 local terms energy: -61.409893 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 6.265 (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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -156.652739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.652739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.451313 (E_RNA) where: Base-Base interactions energy: -101.383 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.000 local terms energy: -59.067705 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -16.162 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -135.123751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.123751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.951947 (E_RNA) where: Base-Base interactions energy: -83.579 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.152 local terms energy: -60.860771 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -138.227762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.227762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.556800 (E_RNA) where: Base-Base interactions energy: -89.888 where: short stacking energy: -38.441 Base-Backbone interact. energy: -0.005 local terms energy: -54.663724 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -13.299 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -122.808352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.808352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.635829 (E_RNA) where: Base-Base interactions energy: -75.219 where: short stacking energy: -31.268 Base-Backbone interact. energy: -0.170 local terms energy: -53.101607 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -142.690642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.690642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.079803 (E_RNA) where: Base-Base interactions energy: -88.463 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.101 local terms energy: -57.515499 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -11.586 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -134.298554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.298554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.798677 (E_RNA) where: Base-Base interactions energy: -87.669 where: short stacking energy: -38.416 Base-Backbone interact. energy: -0.095 local terms energy: -57.034162 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -183.660582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.660582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.009733 (E_RNA) where: Base-Base interactions energy: -118.091 where: short stacking energy: -54.562 Base-Backbone interact. energy: -0.000 local terms energy: -67.531285 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -173.423634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.423634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.736020 (E_RNA) where: Base-Base interactions energy: -110.047 where: short stacking energy: -55.279 Base-Backbone interact. energy: -0.230 local terms energy: -66.414796 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -176.065087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.065087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.946048 (E_RNA) where: Base-Base interactions energy: -113.039 where: short stacking energy: -60.020 Base-Backbone interact. energy: -0.002 local terms energy: -69.255541 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -166.241799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.241799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.596397 (E_RNA) where: Base-Base interactions energy: -109.943 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.016 local terms energy: -58.708282 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -8.326 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -149.420416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.420416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.658036 (E_RNA) where: Base-Base interactions energy: -101.178 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.031 local terms energy: -55.910134 where: bonds (distance) C4'-P energy: -6.011 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -165.754201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.148759 (E_RNA) where: Base-Base interactions energy: -101.045 where: short stacking energy: -48.852 Base-Backbone interact. energy: -0.007 local terms energy: -69.074482 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -141.981500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.981500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.914515 (E_RNA) where: Base-Base interactions energy: -90.369 where: short stacking energy: -44.634 Base-Backbone interact. energy: 0.376 local terms energy: -54.927282 where: bonds (distance) C4'-P energy: -7.036 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -158.759404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.759404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.220375 (E_RNA) where: Base-Base interactions energy: -109.184 where: short stacking energy: -55.197 Base-Backbone interact. energy: -0.560 local terms energy: -55.639647 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -7.126 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -150.490722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.490722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.073044 (E_RNA) where: Base-Base interactions energy: -95.100 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.735 local terms energy: -58.008728 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -122.218629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.218629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.863980 (E_RNA) where: Base-Base interactions energy: -80.188 where: short stacking energy: -39.580 Base-Backbone interact. energy: -0.756 local terms energy: -47.920732 where: bonds (distance) C4'-P energy: -1.292 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -184.654532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.654532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.691169 (E_RNA) where: Base-Base interactions energy: -121.242 where: short stacking energy: -62.014 Base-Backbone interact. energy: -0.398 local terms energy: -65.373161 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 2.037 (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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -184.156936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.156936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.067875 (E_RNA) where: Base-Base interactions energy: -119.471 where: short stacking energy: -55.170 Base-Backbone interact. energy: -0.000 local terms energy: -68.648670 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 2.911 (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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -180.816184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.816184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.277141 (E_RNA) where: Base-Base interactions energy: -108.457 where: short stacking energy: -52.993 Base-Backbone interact. energy: -0.588 local terms energy: -73.311582 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -174.395773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.395773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.089282 (E_RNA) where: Base-Base interactions energy: -107.502 where: short stacking energy: -48.319 Base-Backbone interact. energy: -0.001 local terms energy: -70.679028 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 2.694 (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: 187 Temperature: 1.100000 Total energy: -146.413889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.413889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.877245 (E_RNA) where: Base-Base interactions energy: -108.465 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.078 local terms energy: -49.776481 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 11.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -131.614625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.614625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.491358 (E_RNA) where: Base-Base interactions energy: -89.614 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.006 local terms energy: -48.871456 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -1.650 tors. eta vs tors. theta energy: -10.213 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -157.678600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.678600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.758990 (E_RNA) where: Base-Base interactions energy: -93.794 where: short stacking energy: -40.826 Base-Backbone interact. energy: -0.003 local terms energy: -69.394166 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -137.457345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.457345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.721247 (E_RNA) where: Base-Base interactions energy: -92.489 where: short stacking energy: -44.254 Base-Backbone interact. energy: -0.007 local terms energy: -52.225245 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -5.730 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -131.642595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.642595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.980478 (E_RNA) where: Base-Base interactions energy: -99.540 where: short stacking energy: -35.772 Base-Backbone interact. energy: -0.242 local terms energy: -43.198230 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -8.838 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -120.734620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.734620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.041787 (E_RNA) where: Base-Base interactions energy: -73.897 where: short stacking energy: -34.188 Base-Backbone interact. energy: -0.392 local terms energy: -52.752097 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -186.007720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.007720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.527383 (E_RNA) where: Base-Base interactions energy: -120.675 where: short stacking energy: -61.137 Base-Backbone interact. energy: -0.002 local terms energy: -67.095637 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -176.086750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.086750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.526563 (E_RNA) where: Base-Base interactions energy: -113.467 where: short stacking energy: -56.458 Base-Backbone interact. energy: -0.167 local terms energy: -64.237674 where: bonds (distance) C4'-P energy: -5.896 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -171.154473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.154473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.874962 (E_RNA) where: Base-Base interactions energy: -105.999 where: short stacking energy: -51.229 Base-Backbone interact. energy: -0.001 local terms energy: -69.266989 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -158.684996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.684996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.457054 (E_RNA) where: Base-Base interactions energy: -99.238 where: short stacking energy: -52.362 Base-Backbone interact. energy: -0.001 local terms energy: -61.622652 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 1.772 (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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -153.655236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.655236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.932141 (E_RNA) where: Base-Base interactions energy: -98.592 where: short stacking energy: -49.467 Base-Backbone interact. energy: -0.595 local terms energy: -59.359650 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -140.645014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.645014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.509140 (E_RNA) where: Base-Base interactions energy: -83.342 where: short stacking energy: -41.136 Base-Backbone interact. energy: -0.537 local terms energy: -60.809422 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -140.907525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.907525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.902329 (E_RNA) where: Base-Base interactions energy: -84.595 where: short stacking energy: -44.136 Base-Backbone interact. energy: -0.003 local terms energy: -59.303992 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -138.692737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.692737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.573238 (E_RNA) where: Base-Base interactions energy: -80.077 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.000 local terms energy: -61.949308 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -118.318050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.318050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.597228 (E_RNA) where: Base-Base interactions energy: -81.003 where: short stacking energy: -40.578 Base-Backbone interact. energy: 1.699 local terms energy: -51.293310 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 12.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -115.239726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.239726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.613957 (E_RNA) where: Base-Base interactions energy: -71.999 where: short stacking energy: -32.052 Base-Backbone interact. energy: -0.173 local terms energy: -51.706861 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -10.926 Dist. restrs. and SS energy: 8.374 (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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -180.385194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.385194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.770313 (E_RNA) where: Base-Base interactions energy: -110.615 where: short stacking energy: -59.466 Base-Backbone interact. energy: -0.001 local terms energy: -71.154522 where: bonds (distance) C4'-P energy: -8.411 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 1.385 (S_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: 189 Temperature: 0.950000 Total energy: -178.623231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.623231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.055172 (E_RNA) where: Base-Base interactions energy: -115.529 where: short stacking energy: -56.663 Base-Backbone interact. energy: -0.000 local terms energy: -68.410097 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -160.431022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.431022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.925467 (E_RNA) where: Base-Base interactions energy: -110.381 where: short stacking energy: -53.565 Base-Backbone interact. energy: -0.637 local terms energy: -54.907003 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 5.494 (S_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: 189 Temperature: 1.050000 Total energy: -169.783971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.783971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.509317 (E_RNA) where: Base-Base interactions energy: -110.854 where: short stacking energy: -50.773 Base-Backbone interact. energy: -0.018 local terms energy: -61.739667 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -156.763764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.763764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.225434 (E_RNA) where: Base-Base interactions energy: -101.183 where: short stacking energy: -43.037 Base-Backbone interact. energy: -0.681 local terms energy: -62.338553 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -9.114 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -131.586904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.586904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.251626 (E_RNA) where: Base-Base interactions energy: -76.429 where: short stacking energy: -35.434 Base-Backbone interact. energy: -0.240 local terms energy: -58.699336 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 3.665 (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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -138.693625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.693625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.575340 (E_RNA) where: Base-Base interactions energy: -103.428 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.166 local terms energy: -40.224717 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -8.649 flat angles C4'-P-C4' energy: -7.136 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 4.882 (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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -125.672200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.672200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.602609 (E_RNA) where: Base-Base interactions energy: -80.405 where: short stacking energy: -35.365 Base-Backbone interact. energy: -0.113 local terms energy: -52.084774 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -10.477 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -136.473505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.473505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.881076 (E_RNA) where: Base-Base interactions energy: -109.162 where: short stacking energy: -42.506 Base-Backbone interact. energy: -0.462 local terms energy: -32.257536 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -4.255 flat angles C4'-P-C4' energy: -5.715 flat angles P-C4'-P energy: 1.698 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -118.184057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.184057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.517829 (E_RNA) where: Base-Base interactions energy: -70.208 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.037 local terms energy: -56.393634 where: bonds (distance) C4'-P energy: -6.523 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 8.334 (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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -182.080537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.080537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.263092 (E_RNA) where: Base-Base interactions energy: -116.647 where: short stacking energy: -55.154 Base-Backbone interact. energy: -0.000 local terms energy: -67.308107 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -179.201838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.052815 (E_RNA) where: Base-Base interactions energy: -115.350 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.724 local terms energy: -64.979258 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 1.851 (S_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: 190 Temperature: 1.000000 Total energy: -176.820775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.820775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.873121 (E_RNA) where: Base-Base interactions energy: -103.361 where: short stacking energy: -49.005 Base-Backbone interact. energy: -0.401 local terms energy: -75.110739 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -179.689991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.689991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.903725 (E_RNA) where: Base-Base interactions energy: -112.680 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.418 local terms energy: -68.605392 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -172.091357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.091357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.705434 (E_RNA) where: Base-Base interactions energy: -108.086 where: short stacking energy: -53.335 Base-Backbone interact. energy: -0.000 local terms energy: -65.687515 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -156.673116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.673116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.556592 (E_RNA) where: Base-Base interactions energy: -99.524 where: short stacking energy: -57.854 Base-Backbone interact. energy: -0.150 local terms energy: -61.799604 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 3.883 (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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -145.204569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.204569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.944477 (E_RNA) where: Base-Base interactions energy: -84.616 where: short stacking energy: -37.833 Base-Backbone interact. energy: -0.000 local terms energy: -68.668535 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -137.762339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.762339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.999762 (E_RNA) where: Base-Base interactions energy: -89.918 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.168 local terms energy: -56.602835 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -131.372682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.372682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.549851 (E_RNA) where: Base-Base interactions energy: -78.763 where: short stacking energy: -34.850 Base-Backbone interact. energy: -0.760 local terms energy: -58.026737 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 6.177 (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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -117.739005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.739005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.055589 (E_RNA) where: Base-Base interactions energy: -73.555 where: short stacking energy: -34.295 Base-Backbone interact. energy: 0.276 local terms energy: -50.776718 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -9.162 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -185.596835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.596835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.521608 (E_RNA) where: Base-Base interactions energy: -118.024 where: short stacking energy: -59.904 Base-Backbone interact. energy: -0.786 local terms energy: -67.773058 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -9.679 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -182.594006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.594006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.368636 (E_RNA) where: Base-Base interactions energy: -118.431 where: short stacking energy: -55.984 Base-Backbone interact. energy: -0.592 local terms energy: -65.345752 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -176.036131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.036131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.452025 (E_RNA) where: Base-Base interactions energy: -111.315 where: short stacking energy: -57.437 Base-Backbone interact. energy: -0.004 local terms energy: -67.371748 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 2.416 (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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -172.281162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.281162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.462551 (E_RNA) where: Base-Base interactions energy: -108.708 where: short stacking energy: -53.630 Base-Backbone interact. energy: -0.000 local terms energy: -64.754672 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -169.738316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.738316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.950344 (E_RNA) where: Base-Base interactions energy: -100.489 where: short stacking energy: -49.436 Base-Backbone interact. energy: -0.064 local terms energy: -70.557220 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -142.074255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.074255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.199580 (E_RNA) where: Base-Base interactions energy: -98.202 where: short stacking energy: -35.627 Base-Backbone interact. energy: -0.011 local terms energy: -55.510667 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 10.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -137.762271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.762271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.326468 (E_RNA) where: Base-Base interactions energy: -85.657 where: short stacking energy: -35.891 Base-Backbone interact. energy: -0.001 local terms energy: -55.668555 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 3.564 (S_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: 191 Temperature: 1.250000 Total energy: -143.405906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.405906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.681072 (E_RNA) where: Base-Base interactions energy: -90.007 where: short stacking energy: -41.891 Base-Backbone interact. energy: 0.350 local terms energy: -58.765241 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 4.275 (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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -134.325418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.325418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.771687 (E_RNA) where: Base-Base interactions energy: -98.330 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.202 local terms energy: -42.239014 where: bonds (distance) C4'-P energy: -5.872 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -4.127 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -116.573236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.573236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.341846 (E_RNA) where: Base-Base interactions energy: -74.130 where: short stacking energy: -32.168 Base-Backbone interact. energy: -0.531 local terms energy: -49.680603 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -1.059 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -183.147287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.147287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.121994 (E_RNA) where: Base-Base interactions energy: -112.778 where: short stacking energy: -55.976 Base-Backbone interact. energy: -0.630 local terms energy: -72.883769 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -178.675682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.675682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.186422 (E_RNA) where: Base-Base interactions energy: -119.140 where: short stacking energy: -57.238 Base-Backbone interact. energy: -0.000 local terms energy: -63.642675 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -173.981218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.981218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.125548 (E_RNA) where: Base-Base interactions energy: -109.765 where: short stacking energy: -58.057 Base-Backbone interact. energy: -0.002 local terms energy: -66.394863 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -165.689171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.689171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.155314 (E_RNA) where: Base-Base interactions energy: -100.404 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.002 local terms energy: -66.749529 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -18.909 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -144.358692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.358692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.754413 (E_RNA) where: Base-Base interactions energy: -86.961 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.076 local terms energy: -65.632383 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -138.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.632319 (E_RNA) where: Base-Base interactions energy: -94.587 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.017 local terms energy: -49.477126 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -151.930549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.930549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.300370 (E_RNA) where: Base-Base interactions energy: -93.109 where: short stacking energy: -48.297 Base-Backbone interact. energy: 1.062 local terms energy: -64.524958 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 4.370 (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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -152.530585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.530585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.139215 (E_RNA) where: Base-Base interactions energy: -95.327 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.089 local terms energy: -61.723034 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -2.978 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 4.609 (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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -112.726291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.726291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.961832 (E_RNA) where: Base-Base interactions energy: -72.320 where: short stacking energy: -30.484 Base-Backbone interact. energy: -0.162 local terms energy: -51.479614 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 11.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -131.252393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.252393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.802712 (E_RNA) where: Base-Base interactions energy: -82.241 where: short stacking energy: -36.414 Base-Backbone interact. energy: -0.002 local terms energy: -56.974368 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -184.305048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.305048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.043343 (E_RNA) where: Base-Base interactions energy: -113.658 where: short stacking energy: -58.058 Base-Backbone interact. energy: -0.366 local terms energy: -72.019057 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 1.738 (S_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: 193 Temperature: 0.950000 Total energy: -189.585496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.585496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.228050 (E_RNA) where: Base-Base interactions energy: -116.831 where: short stacking energy: -56.694 Base-Backbone interact. energy: -0.001 local terms energy: -74.410501 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -179.420632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.420632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.090414 (E_RNA) where: Base-Base interactions energy: -112.626 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.335 local terms energy: -68.129639 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 1.670 (S_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: 193 Temperature: 1.050000 Total energy: -151.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.952481 (E_RNA) where: Base-Base interactions energy: -96.759 where: short stacking energy: -49.458 Base-Backbone interact. energy: -0.041 local terms energy: -58.301702 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 3.758 (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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -169.362179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.362179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.618337 (E_RNA) where: Base-Base interactions energy: -110.643 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.556 local terms energy: -65.354096 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -166.622843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.622843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.296618 (E_RNA) where: Base-Base interactions energy: -108.157 where: short stacking energy: -48.607 Base-Backbone interact. energy: -0.415 local terms energy: -59.026832 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -161.221153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.221153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.311898 (E_RNA) where: Base-Base interactions energy: -108.490 where: short stacking energy: -50.637 Base-Backbone interact. energy: -0.390 local terms energy: -61.323454 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -7.197 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -153.479694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.479694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.931186 (E_RNA) where: Base-Base interactions energy: -92.530 where: short stacking energy: -46.675 Base-Backbone interact. energy: -0.601 local terms energy: -66.898212 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -137.230088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.230088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.234547 (E_RNA) where: Base-Base interactions energy: -92.817 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.251 local terms energy: -52.267334 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -139.290866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.290866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.459646 (E_RNA) where: Base-Base interactions energy: -87.280 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.000 local terms energy: -55.206893 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -8.985 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -184.800381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.800381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.180360 (E_RNA) where: Base-Base interactions energy: -115.247 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.156 local terms energy: -70.777086 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -184.084947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.084947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.975034 (E_RNA) where: Base-Base interactions energy: -120.967 where: short stacking energy: -58.701 Base-Backbone interact. energy: -0.001 local terms energy: -65.582920 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -177.391533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.391533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.668593 (E_RNA) where: Base-Base interactions energy: -115.474 where: short stacking energy: -52.669 Base-Backbone interact. energy: -0.006 local terms energy: -67.368330 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -174.407733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.407733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.197917 (E_RNA) where: Base-Base interactions energy: -111.504 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.487 local terms energy: -65.983329 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -160.634511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.634511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.097033 (E_RNA) where: Base-Base interactions energy: -101.903 where: short stacking energy: -48.069 Base-Backbone interact. energy: -0.104 local terms energy: -63.090104 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -153.263229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.263229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.501090 (E_RNA) where: Base-Base interactions energy: -96.950 where: short stacking energy: -46.125 Base-Backbone interact. energy: -0.810 local terms energy: -58.741028 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -150.313405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.313405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.729583 (E_RNA) where: Base-Base interactions energy: -97.231 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.636 local terms energy: -57.862813 where: bonds (distance) C4'-P energy: -7.574 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -141.369331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.369331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.881898 (E_RNA) where: Base-Base interactions energy: -96.166 where: short stacking energy: -41.226 Base-Backbone interact. energy: 0.345 local terms energy: -53.120464 where: bonds (distance) C4'-P energy: -3.901 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -143.059306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.059306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.350475 (E_RNA) where: Base-Base interactions energy: -95.623 where: short stacking energy: -42.318 Base-Backbone interact. energy: -1.001 local terms energy: -53.751827 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -9.417 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -133.185101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.185101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.161795 (E_RNA) where: Base-Base interactions energy: -84.245 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.033 local terms energy: -55.883656 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -9.812 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -186.740589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.740589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.099834 (E_RNA) where: Base-Base interactions energy: -119.026 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.384 local terms energy: -68.690604 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -185.079712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.079712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.915910 (E_RNA) where: Base-Base interactions energy: -123.900 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.001 local terms energy: -64.588348 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -167.153512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.153512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.175435 (E_RNA) where: Base-Base interactions energy: -106.445 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.590 local terms energy: -63.140071 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -170.183377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.183377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.857569 (E_RNA) where: Base-Base interactions energy: -106.691 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.013 local terms energy: -68.294925 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -162.925029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.925029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.090711 (E_RNA) where: Base-Base interactions energy: -109.052 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.019 local terms energy: -60.054274 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 6.166 (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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -153.620350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.620350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.822747 (E_RNA) where: Base-Base interactions energy: -103.558 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.088 local terms energy: -52.633188 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -160.033207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.033207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.390618 (E_RNA) where: Base-Base interactions energy: -107.771 where: short stacking energy: -50.701 Base-Backbone interact. energy: -0.001 local terms energy: -55.618377 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -16.870 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -142.445232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.445232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.069456 (E_RNA) where: Base-Base interactions energy: -96.997 where: short stacking energy: -34.014 Base-Backbone interact. energy: 0.238 local terms energy: -54.310534 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 8.624 (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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -120.301612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.301612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.795286 (E_RNA) where: Base-Base interactions energy: -81.945 where: short stacking energy: -36.865 Base-Backbone interact. energy: -0.150 local terms energy: -49.735111 where: bonds (distance) C4'-P energy: -8.191 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -115.969698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.969698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.547571 (E_RNA) where: Base-Base interactions energy: -71.331 where: short stacking energy: -38.107 Base-Backbone interact. energy: -0.190 local terms energy: -51.026612 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -1.245 tors. eta vs tors. theta energy: -12.495 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -177.888679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.888679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.297402 (E_RNA) where: Base-Base interactions energy: -115.924 where: short stacking energy: -61.379 Base-Backbone interact. energy: -0.644 local terms energy: -65.840046 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -183.515658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.515658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.878636 (E_RNA) where: Base-Base interactions energy: -121.520 where: short stacking energy: -60.148 Base-Backbone interact. energy: -0.001 local terms energy: -64.481654 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -162.926799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.926799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.962736 (E_RNA) where: Base-Base interactions energy: -104.253 where: short stacking energy: -49.475 Base-Backbone interact. energy: -0.112 local terms energy: -65.494136 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -153.852381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.852381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.338120 (E_RNA) where: Base-Base interactions energy: -95.732 where: short stacking energy: -51.410 Base-Backbone interact. energy: -0.266 local terms energy: -62.339691 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 4.486 (S_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: 196 Temperature: 1.100000 Total energy: -160.003342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.003342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.893238 (E_RNA) where: Base-Base interactions energy: -97.187 where: short stacking energy: -50.920 Base-Backbone interact. energy: -0.073 local terms energy: -68.192908 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -159.226605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.226605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.647660 (E_RNA) where: Base-Base interactions energy: -99.845 where: short stacking energy: -51.635 Base-Backbone interact. energy: -0.001 local terms energy: -61.115162 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 1.421 (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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -136.939968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.939968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.417634 (E_RNA) where: Base-Base interactions energy: -79.109 where: short stacking energy: -36.165 Base-Backbone interact. energy: -0.017 local terms energy: -64.112061 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -139.326341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.326341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.977926 (E_RNA) where: Base-Base interactions energy: -90.027 where: short stacking energy: -39.599 Base-Backbone interact. energy: -0.000 local terms energy: -53.283808 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -4.943 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -122.684689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.684689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.844581 (E_RNA) where: Base-Base interactions energy: -83.438 where: short stacking energy: -39.881 Base-Backbone interact. energy: 1.739 local terms energy: -52.009311 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -122.339666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.339666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.804127 (E_RNA) where: Base-Base interactions energy: -76.985 where: short stacking energy: -35.677 Base-Backbone interact. energy: -0.869 local terms energy: -51.950397 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -8.437 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -182.442655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.442655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.804305 (E_RNA) where: Base-Base interactions energy: -115.568 where: short stacking energy: -55.096 Base-Backbone interact. energy: -0.000 local terms energy: -68.301304 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 1.362 (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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -183.030244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.030244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.561051 (E_RNA) where: Base-Base interactions energy: -120.083 where: short stacking energy: -54.019 Base-Backbone interact. energy: -0.357 local terms energy: -65.120755 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -177.081819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.081819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.172384 (E_RNA) where: Base-Base interactions energy: -113.254 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.000 local terms energy: -67.549283 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -164.577653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.577653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.856834 (E_RNA) where: Base-Base interactions energy: -110.921 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.097 local terms energy: -60.214997 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 6.279 (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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -146.563589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.563589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.724071 (E_RNA) where: Base-Base interactions energy: -101.403 where: short stacking energy: -41.889 Base-Backbone interact. energy: -0.773 local terms energy: -49.547576 where: bonds (distance) C4'-P energy: -7.391 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 5.160 (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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -142.076209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.076209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.581282 (E_RNA) where: Base-Base interactions energy: -100.587 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.283 local terms energy: -49.711383 where: bonds (distance) C4'-P energy: -2.602 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -13.538 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -153.091190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.091190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.282459 (E_RNA) where: Base-Base interactions energy: -98.673 where: short stacking energy: -50.807 Base-Backbone interact. energy: -0.003 local terms energy: -57.606142 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 3.191 (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: 197 Temperature: 1.250000 Total energy: -139.059954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.059954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.864679 (E_RNA) where: Base-Base interactions energy: -88.378 where: short stacking energy: -40.039 Base-Backbone interact. energy: -0.000 local terms energy: -57.486254 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -9.200 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -14.209 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -112.967347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.967347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.251233 (E_RNA) where: Base-Base interactions energy: -82.717 where: short stacking energy: -40.305 Base-Backbone interact. energy: 0.028 local terms energy: -41.561958 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 11.284 (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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -117.417390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.417390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.762389 (E_RNA) where: Base-Base interactions energy: -79.295 where: short stacking energy: -33.441 Base-Backbone interact. energy: -0.032 local terms energy: -47.451336 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -182.541960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.353152 (E_RNA) where: Base-Base interactions energy: -115.039 where: short stacking energy: -58.500 Base-Backbone interact. energy: -0.000 local terms energy: -69.314345 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 1.811 (S_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: 198 Temperature: 0.950000 Total energy: -170.545605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.545605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.668655 (E_RNA) where: Base-Base interactions energy: -110.828 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.006 local terms energy: -63.044785 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 3.123 (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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -176.768064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.768064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.679406 (E_RNA) where: Base-Base interactions energy: -112.144 where: short stacking energy: -58.580 Base-Backbone interact. energy: -0.003 local terms energy: -67.692356 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -148.308131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.308131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.929704 (E_RNA) where: Base-Base interactions energy: -93.964 where: short stacking energy: -38.418 Base-Backbone interact. energy: -0.108 local terms energy: -59.858482 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -12.132 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -159.473357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.473357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.491330 (E_RNA) where: Base-Base interactions energy: -112.760 where: short stacking energy: -49.750 Base-Backbone interact. energy: -0.525 local terms energy: -50.206218 where: bonds (distance) C4'-P energy: -2.532 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 4.018 (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: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -162.440075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.440075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.882642 (E_RNA) where: Base-Base interactions energy: -103.415 where: short stacking energy: -40.688 Base-Backbone interact. energy: -0.121 local terms energy: -63.346683 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -148.739290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.739290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.548217 (E_RNA) where: Base-Base interactions energy: -91.438 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.008 local terms energy: -62.101611 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 4.809 (S_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: 198 Temperature: 1.250000 Total energy: -141.251324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.251324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.589735 (E_RNA) where: Base-Base interactions energy: -96.122 where: short stacking energy: -46.510 Base-Backbone interact. energy: -0.111 local terms energy: -52.202575 where: bonds (distance) C4'-P energy: -4.469 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -131.968723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.968723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.377912 (E_RNA) where: Base-Base interactions energy: -79.990 where: short stacking energy: -36.329 Base-Backbone interact. energy: -0.345 local terms energy: -60.042901 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 8.409 (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: 198 Temperature: 1.350000 Total energy: -109.371068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.371068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.934925 (E_RNA) where: Base-Base interactions energy: -81.262 where: short stacking energy: -35.764 Base-Backbone interact. energy: -0.804 local terms energy: -43.869444 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -3.791 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 16.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -178.838138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.838138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.588386 (E_RNA) where: Base-Base interactions energy: -110.074 where: short stacking energy: -52.474 Base-Backbone interact. energy: -0.042 local terms energy: -72.472221 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -176.224923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.224923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.966628 (E_RNA) where: Base-Base interactions energy: -110.938 where: short stacking energy: -53.267 Base-Backbone interact. energy: -0.293 local terms energy: -68.193652 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -177.376324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.376324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.486839 (E_RNA) where: Base-Base interactions energy: -114.100 where: short stacking energy: -55.761 Base-Backbone interact. energy: -0.335 local terms energy: -65.838928 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -171.221261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.221261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.867387 (E_RNA) where: Base-Base interactions energy: -109.359 where: short stacking energy: -57.041 Base-Backbone interact. energy: -0.020 local terms energy: -64.747010 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -147.729328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.729328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.668316 (E_RNA) where: Base-Base interactions energy: -104.450 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.650 local terms energy: -50.744394 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -6.223 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -157.903741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.903741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.578902 (E_RNA) where: Base-Base interactions energy: -103.321 where: short stacking energy: -50.815 Base-Backbone interact. energy: -0.697 local terms energy: -56.560597 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -8.285 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -17.908 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -117.127900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.127900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.606416 (E_RNA) where: Base-Base interactions energy: -74.527 where: short stacking energy: -35.063 Base-Backbone interact. energy: -0.730 local terms energy: -53.508897 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -119.448084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.448084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.380686 (E_RNA) where: Base-Base interactions energy: -77.914 where: short stacking energy: -36.056 Base-Backbone interact. energy: -0.156 local terms energy: -46.310787 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -1.014 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 4.933 (S_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: 199 Temperature: 1.300000 Total energy: -136.718662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.718662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.602960 (E_RNA) where: Base-Base interactions energy: -83.271 where: short stacking energy: -40.777 Base-Backbone interact. energy: -0.050 local terms energy: -60.282246 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -123.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.541997 (E_RNA) where: Base-Base interactions energy: -87.705 where: short stacking energy: -40.485 Base-Backbone interact. energy: -0.005 local terms energy: -47.878175 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 12.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -185.789593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.789593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.830390 (E_RNA) where: Base-Base interactions energy: -116.891 where: short stacking energy: -56.257 Base-Backbone interact. energy: -0.000 local terms energy: -70.680835 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -176.246736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.246736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.841877 (E_RNA) where: Base-Base interactions energy: -108.932 where: short stacking energy: -54.032 Base-Backbone interact. energy: -0.005 local terms energy: -68.904854 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -167.802206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.802206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.984970 (E_RNA) where: Base-Base interactions energy: -108.312 where: short stacking energy: -47.366 Base-Backbone interact. energy: -0.976 local terms energy: -64.793417 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -171.186715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.186715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.132569 (E_RNA) where: Base-Base interactions energy: -112.028 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.470 local terms energy: -59.736697 where: bonds (distance) C4'-P energy: -6.260 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -166.119469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.119469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.333312 (E_RNA) where: Base-Base interactions energy: -103.947 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.242 local terms energy: -65.633104 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -155.737404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.737404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.270963 (E_RNA) where: Base-Base interactions energy: -106.198 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.001 local terms energy: -54.957825 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -10.313 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -129.792391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.792391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.924412 (E_RNA) where: Base-Base interactions energy: -85.320 where: short stacking energy: -32.859 Base-Backbone interact. energy: -1.345 local terms energy: -48.258612 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 5.132 (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: 200 Temperature: 1.250000 Total energy: -139.118693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.118693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.508533 (E_RNA) where: Base-Base interactions energy: -81.428 where: short stacking energy: -39.635 Base-Backbone interact. energy: -1.364 local terms energy: -61.716621 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 5.390 (S_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: 200 Temperature: 1.300000 Total energy: -133.268706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.268706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.160365 (E_RNA) where: Base-Base interactions energy: -87.476 where: short stacking energy: -34.733 Base-Backbone interact. energy: -0.010 local terms energy: -48.749948 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -9.555 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -88.785232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.785232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.503097 (E_RNA) where: Base-Base interactions energy: -56.865 where: short stacking energy: -28.728 Base-Backbone interact. energy: -0.195 local terms energy: -41.887059 where: bonds (distance) C4'-P energy: -6.720 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -183.910870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.910870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.552639 (E_RNA) where: Base-Base interactions energy: -119.886 where: short stacking energy: -58.397 Base-Backbone interact. energy: -0.404 local terms energy: -67.710235 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -183.463023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.463023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.831742 (E_RNA) where: Base-Base interactions energy: -118.369 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.012 local terms energy: -66.451062 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -18.021 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: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -172.949212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.949212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.545624 (E_RNA) where: Base-Base interactions energy: -116.326 where: short stacking energy: -56.982 Base-Backbone interact. energy: -0.001 local terms energy: -61.362908 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -149.752357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.752357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.829596 (E_RNA) where: Base-Base interactions energy: -98.133 where: short stacking energy: -48.725 Base-Backbone interact. energy: -0.003 local terms energy: -58.104686 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -170.637437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.637437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.827207 (E_RNA) where: Base-Base interactions energy: -111.365 where: short stacking energy: -56.571 Base-Backbone interact. energy: -0.002 local terms energy: -63.510017 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -164.083301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.083301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.899685 (E_RNA) where: Base-Base interactions energy: -102.649 where: short stacking energy: -47.385 Base-Backbone interact. energy: -0.040 local terms energy: -65.354336 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -152.976224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.976224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.327776 (E_RNA) where: Base-Base interactions energy: -96.976 where: short stacking energy: -49.258 Base-Backbone interact. energy: -0.014 local terms energy: -58.337698 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 2.352 (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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -132.609316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.609316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.695450 (E_RNA) where: Base-Base interactions energy: -96.515 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.084 local terms energy: -47.096574 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -141.093012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.093012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.127706 (E_RNA) where: Base-Base interactions energy: -95.402 where: short stacking energy: -40.724 Base-Backbone interact. energy: -0.167 local terms energy: -53.559131 where: bonds (distance) C4'-P energy: -6.986 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -94.097774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.454430 (E_RNA) where: Base-Base interactions energy: -65.416 where: short stacking energy: -23.199 Base-Backbone interact. energy: 0.644 local terms energy: -41.682059 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -1.176 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 11.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -184.402522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.402522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.895635 (E_RNA) where: Base-Base interactions energy: -115.379 where: short stacking energy: -57.743 Base-Backbone interact. energy: -0.008 local terms energy: -70.745214 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -176.662721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.662721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.738721 (E_RNA) where: Base-Base interactions energy: -110.288 where: short stacking energy: -58.912 Base-Backbone interact. energy: -0.346 local terms energy: -68.104951 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -181.931852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.931852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.639233 (E_RNA) where: Base-Base interactions energy: -114.641 where: short stacking energy: -53.209 Base-Backbone interact. energy: -0.418 local terms energy: -72.872940 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -164.606736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.606736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.423493 (E_RNA) where: Base-Base interactions energy: -105.128 where: short stacking energy: -56.218 Base-Backbone interact. energy: -1.358 local terms energy: -62.938274 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 4.817 (S_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: 202 Temperature: 1.100000 Total energy: -168.844876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.844876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.042605 (E_RNA) where: Base-Base interactions energy: -110.086 where: short stacking energy: -52.448 Base-Backbone interact. energy: -0.176 local terms energy: -64.781014 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -20.073 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -159.156613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.156613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.393179 (E_RNA) where: Base-Base interactions energy: -104.889 where: short stacking energy: -48.674 Base-Backbone interact. energy: -0.246 local terms energy: -59.590474 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -159.128658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.128658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.317537 (E_RNA) where: Base-Base interactions energy: -104.883 where: short stacking energy: -46.374 Base-Backbone interact. energy: -0.511 local terms energy: -57.924176 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -135.083780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.083780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.831305 (E_RNA) where: Base-Base interactions energy: -86.753 where: short stacking energy: -45.175 Base-Backbone interact. energy: -0.094 local terms energy: -56.004868 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -8.270 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 7.748 (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: 202 Temperature: 1.300000 Total energy: -120.917592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.917592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.919036 (E_RNA) where: Base-Base interactions energy: -72.180 where: short stacking energy: -33.063 Base-Backbone interact. energy: -0.011 local terms energy: -56.901643 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -9.878 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -127.352586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.352586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.329016 (E_RNA) where: Base-Base interactions energy: -82.291 where: short stacking energy: -37.088 Base-Backbone interact. energy: -0.029 local terms energy: -49.437138 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -8.415 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -3.014 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -188.019678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.019678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.153010 (E_RNA) where: Base-Base interactions energy: -116.847 where: short stacking energy: -60.704 Base-Backbone interact. energy: -0.001 local terms energy: -73.305134 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 2.133 (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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -173.604972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.604972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.081532 (E_RNA) where: Base-Base interactions energy: -105.337 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.001 local terms energy: -69.743079 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 1.477 (S_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: 1.000000 Total energy: -176.709341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.709341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.689096 (E_RNA) where: Base-Base interactions energy: -111.859 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.007 local terms energy: -65.933481 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.980 (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: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -173.645962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.645962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.705217 (E_RNA) where: Base-Base interactions energy: -109.406 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.218 local terms energy: -68.020825 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -170.649861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.649861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.588618 (E_RNA) where: Base-Base interactions energy: -108.465 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.136 local terms energy: -63.987040 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 1.939 (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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -153.498053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.498053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.890935 (E_RNA) where: Base-Base interactions energy: -93.025 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.045 local terms energy: -63.053959 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -133.792797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.792797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.614367 (E_RNA) where: Base-Base interactions energy: -89.494 where: short stacking energy: -36.667 Base-Backbone interact. energy: -0.005 local terms energy: -50.519109 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -146.673917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.673917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.991507 (E_RNA) where: Base-Base interactions energy: -95.547 where: short stacking energy: -46.623 Base-Backbone interact. energy: -0.606 local terms energy: -56.029549 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 3.318 (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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -157.084686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.084686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.528175 (E_RNA) where: Base-Base interactions energy: -103.596 where: short stacking energy: -49.217 Base-Backbone interact. energy: -0.933 local terms energy: -57.027620 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -9.795 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -119.698297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.698297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.560125 (E_RNA) where: Base-Base interactions energy: -71.223 where: short stacking energy: -33.398 Base-Backbone interact. energy: -1.233 local terms energy: -54.103323 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -9.624 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -183.975863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.975863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.004320 (E_RNA) where: Base-Base interactions energy: -116.836 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.619 local terms energy: -68.550138 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -185.174471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.174471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.890825 (E_RNA) where: Base-Base interactions energy: -121.407 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.015 local terms energy: -65.468473 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 1.716 (S_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: 1.000000 Total energy: -178.512185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.512185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.070585 (E_RNA) where: Base-Base interactions energy: -111.154 where: short stacking energy: -53.688 Base-Backbone interact. energy: -0.000 local terms energy: -72.518486 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -177.927462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.927462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.178291 (E_RNA) where: Base-Base interactions energy: -108.898 where: short stacking energy: -54.130 Base-Backbone interact. energy: -0.002 local terms energy: -70.798447 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -149.137267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.137267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.442144 (E_RNA) where: Base-Base interactions energy: -99.400 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.400 local terms energy: -53.641250 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 4.305 (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: 204 Temperature: 1.150000 Total energy: -148.790508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.790508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.687704 (E_RNA) where: Base-Base interactions energy: -97.854 where: short stacking energy: -44.144 Base-Backbone interact. energy: -0.341 local terms energy: -53.493205 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 2.897 (S_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: 204 Temperature: 1.200000 Total energy: -130.512010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.512010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.103717 (E_RNA) where: Base-Base interactions energy: -80.310 where: short stacking energy: -30.733 Base-Backbone interact. energy: 0.545 local terms energy: -55.338120 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 4.592 (S_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: 204 Temperature: 1.250000 Total energy: -122.373020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.373020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.026232 (E_RNA) where: Base-Base interactions energy: -74.303 where: short stacking energy: -33.784 Base-Backbone interact. energy: -1.169 local terms energy: -58.630664 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -131.827199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.827199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.108505 (E_RNA) where: Base-Base interactions energy: -78.430 where: short stacking energy: -42.268 Base-Backbone interact. energy: -0.036 local terms energy: -56.653455 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -120.632454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.632454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.965329 (E_RNA) where: Base-Base interactions energy: -75.607 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.006 local terms energy: -55.935625 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -178.024753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.024753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.629993 (E_RNA) where: Base-Base interactions energy: -112.820 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.001 local terms energy: -67.009408 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 1.605 (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: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -182.099862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.099862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.370576 (E_RNA) where: Base-Base interactions energy: -114.251 where: short stacking energy: -55.403 Base-Backbone interact. energy: -0.003 local terms energy: -69.116724 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -177.224474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.224474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.945990 (E_RNA) where: Base-Base interactions energy: -112.552 where: short stacking energy: -52.953 Base-Backbone interact. energy: -0.574 local terms energy: -67.819593 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -9.501 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 3.722 (S_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: 205 Temperature: 1.050000 Total energy: -171.020835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.020835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.298536 (E_RNA) where: Base-Base interactions energy: -106.706 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.000 local terms energy: -65.592049 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -11.194 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 1.278 (S_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: 205 Temperature: 1.100000 Total energy: -164.895956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.895956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.135133 (E_RNA) where: Base-Base interactions energy: -109.296 where: short stacking energy: -46.978 Base-Backbone interact. energy: -0.590 local terms energy: -61.249769 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -10.618 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -158.276026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.276026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.013423 (E_RNA) where: Base-Base interactions energy: -99.393 where: short stacking energy: -48.040 Base-Backbone interact. energy: -0.000 local terms energy: -61.619827 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -16.058 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -141.180224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.180224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.377244 (E_RNA) where: Base-Base interactions energy: -88.156 where: short stacking energy: -37.049 Base-Backbone interact. energy: -0.506 local terms energy: -60.497573 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -146.207235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.207235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.868903 (E_RNA) where: Base-Base interactions energy: -88.852 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.001 local terms energy: -62.015846 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. 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: 1.300000 Total energy: -123.285180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.285180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.259614 (E_RNA) where: Base-Base interactions energy: -86.083 where: short stacking energy: -37.032 Base-Backbone interact. energy: -0.582 local terms energy: -46.409111 where: bonds (distance) C4'-P energy: -4.340 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -116.745940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.745940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.333164 (E_RNA) where: Base-Base interactions energy: -71.656 where: short stacking energy: -38.832 Base-Backbone interact. energy: 1.139 local terms energy: -54.815547 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -184.191095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.191095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.770966 (E_RNA) where: Base-Base interactions energy: -116.291 where: short stacking energy: -52.964 Base-Backbone interact. energy: -0.001 local terms energy: -70.086501 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -173.170588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.170588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.553122 (E_RNA) where: Base-Base interactions energy: -107.177 where: short stacking energy: -53.446 Base-Backbone interact. energy: -0.529 local terms energy: -69.368259 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -171.146271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.146271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.650553 (E_RNA) where: Base-Base interactions energy: -105.159 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.001 local terms energy: -68.490089 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 2.504 (S_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: 206 Temperature: 1.050000 Total energy: -156.970850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.970850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.132659 (E_RNA) where: Base-Base interactions energy: -95.465 where: short stacking energy: -51.105 Base-Backbone interact. energy: -0.174 local terms energy: -64.494356 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 3.162 (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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -168.007398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.007398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.507866 (E_RNA) where: Base-Base interactions energy: -114.044 where: short stacking energy: -51.642 Base-Backbone interact. energy: -0.008 local terms energy: -56.617142 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -133.447536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.447536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.214574 (E_RNA) where: Base-Base interactions energy: -86.209 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.101 local terms energy: -53.716046 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -6.450 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -148.972881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.972881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.132395 (E_RNA) where: Base-Base interactions energy: -99.952 where: short stacking energy: -46.008 Base-Backbone interact. energy: -0.487 local terms energy: -57.692951 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -9.476 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 9.160 (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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -126.338595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.338595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.940797 (E_RNA) where: Base-Base interactions energy: -78.890 where: short stacking energy: -36.448 Base-Backbone interact. energy: -0.196 local terms energy: -55.854796 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 8.602 (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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -143.546204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.546204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.562079 (E_RNA) where: Base-Base interactions energy: -88.770 where: short stacking energy: -43.931 Base-Backbone interact. energy: -0.550 local terms energy: -58.498491 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -92.896493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.896493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.442194 (E_RNA) where: Base-Base interactions energy: -59.517 where: short stacking energy: -19.473 Base-Backbone interact. energy: 1.338 local terms energy: -48.263004 where: bonds (distance) C4'-P energy: -7.860 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 13.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -178.149775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.149775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.853410 (E_RNA) where: Base-Base interactions energy: -114.340 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.012 local terms energy: -66.686136 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -185.359150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.359150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.027637 (E_RNA) where: Base-Base interactions energy: -112.371 where: short stacking energy: -55.138 Base-Backbone interact. energy: -0.099 local terms energy: -76.127001 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -172.188182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.188182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.125284 (E_RNA) where: Base-Base interactions energy: -112.380 where: short stacking energy: -51.310 Base-Backbone interact. energy: -0.008 local terms energy: -60.736920 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -164.749355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.698916 (E_RNA) where: Base-Base interactions energy: -113.242 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.243 local terms energy: -60.076694 where: bonds (distance) C4'-P energy: -7.810 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -155.819575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.819575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.160179 (E_RNA) where: Base-Base interactions energy: -97.788 where: short stacking energy: -45.116 Base-Backbone interact. energy: -0.016 local terms energy: -62.356260 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 4.341 (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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -155.352642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.352642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.929596 (E_RNA) where: Base-Base interactions energy: -107.195 where: short stacking energy: -54.559 Base-Backbone interact. energy: -0.296 local terms energy: -54.808416 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -154.780725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.780725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.704454 (E_RNA) where: Base-Base interactions energy: -98.594 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.000 local terms energy: -59.189667 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 2.924 (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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -132.351495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.426763 (E_RNA) where: Base-Base interactions energy: -82.432 where: short stacking energy: -41.709 Base-Backbone interact. energy: -0.395 local terms energy: -57.718305 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -129.774439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.774439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.279009 (E_RNA) where: Base-Base interactions energy: -84.829 where: short stacking energy: -39.123 Base-Backbone interact. energy: -0.017 local terms energy: -50.433014 where: bonds (distance) C4'-P energy: -7.229 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -9.378 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -15.941 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -124.747130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.747130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.799974 (E_RNA) where: Base-Base interactions energy: -90.280 where: short stacking energy: -33.407 Base-Backbone interact. energy: -0.247 local terms energy: -48.371140 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -9.093 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 14.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -183.272256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.272256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.123699 (E_RNA) where: Base-Base interactions energy: -116.107 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.025 local terms energy: -69.678145 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -173.247815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.247815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.476201 (E_RNA) where: Base-Base interactions energy: -106.056 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.001 local terms energy: -70.259797 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 2.228 (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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -179.290458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.290458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.340809 (E_RNA) where: Base-Base interactions energy: -117.645 where: short stacking energy: -58.654 Base-Backbone interact. energy: -0.058 local terms energy: -67.332767 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -163.111024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.111024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.879686 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -43.589 Base-Backbone interact. energy: -0.002 local terms energy: -54.392215 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -150.017444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.875876 (E_RNA) where: Base-Base interactions energy: -97.482 where: short stacking energy: -45.982 Base-Backbone interact. energy: -0.003 local terms energy: -55.390781 where: bonds (distance) C4'-P energy: -8.959 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 2.858 (S_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: 208 Temperature: 1.150000 Total energy: -144.427961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.427961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.583362 (E_RNA) where: Base-Base interactions energy: -87.794 where: short stacking energy: -35.476 Base-Backbone interact. energy: -0.019 local terms energy: -60.728283 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -145.823170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.823170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.278302 (E_RNA) where: Base-Base interactions energy: -91.769 where: short stacking energy: -52.144 Base-Backbone interact. energy: -0.007 local terms energy: -59.513887 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -147.535525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.535525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.072195 (E_RNA) where: Base-Base interactions energy: -96.115 where: short stacking energy: -47.124 Base-Backbone interact. energy: -0.036 local terms energy: -57.603934 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -119.521616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.521616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.954986 (E_RNA) where: Base-Base interactions energy: -75.631 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.452 local terms energy: -50.871858 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -10.032 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -7.968 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -105.756609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.756609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.282830 (E_RNA) where: Base-Base interactions energy: -69.960 where: short stacking energy: -23.637 Base-Backbone interact. energy: 1.765 local terms energy: -47.087104 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -177.276738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.276738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.487082 (E_RNA) where: Base-Base interactions energy: -107.424 where: short stacking energy: -55.972 Base-Backbone interact. energy: -0.157 local terms energy: -72.053189 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 2.210 (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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -178.215958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.215958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.720537 (E_RNA) where: Base-Base interactions energy: -118.203 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.000 local terms energy: -61.850576 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -172.757725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.757725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.097668 (E_RNA) where: Base-Base interactions energy: -106.046 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.002 local terms energy: -68.049600 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -18.603 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: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -166.736684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.736684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.559319 (E_RNA) where: Base-Base interactions energy: -104.481 where: short stacking energy: -52.302 Base-Backbone interact. energy: -0.001 local terms energy: -64.088831 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -164.815452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.815452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.796733 (E_RNA) where: Base-Base interactions energy: -101.292 where: short stacking energy: -51.260 Base-Backbone interact. energy: -0.007 local terms energy: -66.498018 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -18.601 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -153.206422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.206422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.163801 (E_RNA) where: Base-Base interactions energy: -91.432 where: short stacking energy: -48.980 Base-Backbone interact. energy: -0.008 local terms energy: -64.115461 where: bonds (distance) C4'-P energy: -8.104 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 1.957 (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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -142.765394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.765394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.598428 (E_RNA) where: Base-Base interactions energy: -95.040 where: short stacking energy: -45.415 Base-Backbone interact. energy: -0.007 local terms energy: -55.551112 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -125.880255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.880255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.347668 (E_RNA) where: Base-Base interactions energy: -80.982 where: short stacking energy: -36.695 Base-Backbone interact. energy: -0.001 local terms energy: -52.523753 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -122.370418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.370418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.189963 (E_RNA) where: Base-Base interactions energy: -83.416 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.001 local terms energy: -46.773212 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -8.810 flat angles C4'-P-C4' energy: -6.048 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -13.331 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -133.910538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.910538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.443226 (E_RNA) where: Base-Base interactions energy: -85.186 where: short stacking energy: -27.236 Base-Backbone interact. energy: 0.705 local terms energy: -54.961889 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 5.533 (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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -173.156181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.156181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.720634 (E_RNA) where: Base-Base interactions energy: -111.118 where: short stacking energy: -53.727 Base-Backbone interact. energy: -0.611 local terms energy: -64.546804 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 2.564 (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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -176.740134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.740134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.304508 (E_RNA) where: Base-Base interactions energy: -117.236 where: short stacking energy: -47.560 Base-Backbone interact. energy: -0.381 local terms energy: -63.687494 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 4.564 (S_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: 210 Temperature: 1.000000 Total energy: -174.598706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.598706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.982825 (E_RNA) where: Base-Base interactions energy: -111.899 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.389 local terms energy: -64.694136 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -18.606 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -174.536733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.536733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.066011 (E_RNA) where: Base-Base interactions energy: -108.450 where: short stacking energy: -55.410 Base-Backbone interact. energy: -0.294 local terms energy: -67.940267 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -174.012234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.012234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.518843 (E_RNA) where: Base-Base interactions energy: -114.708 where: short stacking energy: -55.857 Base-Backbone interact. energy: -0.001 local terms energy: -65.161630 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -164.504555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.504555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.147713 (E_RNA) where: Base-Base interactions energy: -102.597 where: short stacking energy: -52.606 Base-Backbone interact. energy: -0.208 local terms energy: -64.342847 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 2.643 (S_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: 210 Temperature: 1.200000 Total energy: -152.381407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.381407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.406610 (E_RNA) where: Base-Base interactions energy: -99.649 where: short stacking energy: -52.235 Base-Backbone interact. energy: 0.511 local terms energy: -58.942551 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -134.367203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.367203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.566220 (E_RNA) where: Base-Base interactions energy: -93.543 where: short stacking energy: -34.677 Base-Backbone interact. energy: -0.091 local terms energy: -53.016599 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -145.950243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.950243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.074204 (E_RNA) where: Base-Base interactions energy: -91.146 where: short stacking energy: -37.475 Base-Backbone interact. energy: -0.503 local terms energy: -60.804550 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -114.628648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.628648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.043909 (E_RNA) where: Base-Base interactions energy: -82.543 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.115 local terms energy: -41.385868 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -6.144 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -183.780034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.780034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.318805 (E_RNA) where: Base-Base interactions energy: -117.656 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.000 local terms energy: -67.662624 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 1.539 (S_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: 211 Temperature: 0.950000 Total energy: -184.345237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.345237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.714135 (E_RNA) where: Base-Base interactions energy: -114.658 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.000 local terms energy: -72.124240 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -176.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.216677 (E_RNA) where: Base-Base interactions energy: -114.712 where: short stacking energy: -49.593 Base-Backbone interact. energy: -0.101 local terms energy: -65.509237 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -177.555816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.555816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.558759 (E_RNA) where: Base-Base interactions energy: -113.343 where: short stacking energy: -52.109 Base-Backbone interact. energy: -0.001 local terms energy: -69.463887 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -166.477676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.477676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.917327 (E_RNA) where: Base-Base interactions energy: -109.998 where: short stacking energy: -50.334 Base-Backbone interact. energy: -0.295 local terms energy: -61.409329 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -145.805642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.805642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.405393 (E_RNA) where: Base-Base interactions energy: -94.561 where: short stacking energy: -42.462 Base-Backbone interact. energy: -0.678 local terms energy: -55.955815 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -134.475108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.475108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.473699 (E_RNA) where: Base-Base interactions energy: -81.542 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.105 local terms energy: -57.827467 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -8.816 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 4.999 (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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -119.999438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.999438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.271535 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -38.736 Base-Backbone interact. energy: -0.763 local terms energy: -57.363983 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 9.272 (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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -123.708366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.708366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.697283 (E_RNA) where: Base-Base interactions energy: -76.797 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.029 local terms energy: -53.871047 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 6.989 (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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -111.504372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.504372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.226721 (E_RNA) where: Base-Base interactions energy: -72.602 where: short stacking energy: -24.172 Base-Backbone interact. energy: -0.028 local terms energy: -50.956835 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -183.846013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.846013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.038910 (E_RNA) where: Base-Base interactions energy: -123.975 where: short stacking energy: -55.984 Base-Backbone interact. energy: -0.001 local terms energy: -63.063455 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -176.507106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.507106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.690517 (E_RNA) where: Base-Base interactions energy: -110.591 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.280 local terms energy: -67.820018 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -169.081686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.081686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.628626 (E_RNA) where: Base-Base interactions energy: -105.138 where: short stacking energy: -51.223 Base-Backbone interact. energy: -0.281 local terms energy: -66.224868 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -144.492169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.492169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.544169 (E_RNA) where: Base-Base interactions energy: -95.923 where: short stacking energy: -32.205 Base-Backbone interact. energy: -0.683 local terms energy: -58.248198 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -160.643753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.643753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.386626 (E_RNA) where: Base-Base interactions energy: -106.480 where: short stacking energy: -53.563 Base-Backbone interact. energy: -0.038 local terms energy: -61.971329 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -160.749404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.749404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.743090 (E_RNA) where: Base-Base interactions energy: -97.306 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.619 local terms energy: -67.185836 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -125.768814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.768814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.525162 (E_RNA) where: Base-Base interactions energy: -71.267 where: short stacking energy: -41.281 Base-Backbone interact. energy: -0.000 local terms energy: -58.892913 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -144.178303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.178303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.012376 (E_RNA) where: Base-Base interactions energy: -93.819 where: short stacking energy: -35.873 Base-Backbone interact. energy: -0.009 local terms energy: -56.185334 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -118.762579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.762579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.923602 (E_RNA) where: Base-Base interactions energy: -75.015 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.039 local terms energy: -48.868671 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -13.722 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -115.954143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.954143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.753720 (E_RNA) where: Base-Base interactions energy: -79.781 where: short stacking energy: -32.783 Base-Backbone interact. energy: -0.116 local terms energy: -45.270028 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 8.800 (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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -184.301428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.301428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.485700 (E_RNA) where: Base-Base interactions energy: -116.285 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.221 local terms energy: -68.979865 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 1.184 (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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -174.503167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.503167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.679470 (E_RNA) where: Base-Base interactions energy: -114.471 where: short stacking energy: -48.584 Base-Backbone interact. energy: -0.055 local terms energy: -64.153140 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -177.437769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.437769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.842675 (E_RNA) where: Base-Base interactions energy: -110.108 where: short stacking energy: -50.650 Base-Backbone interact. energy: -0.085 local terms energy: -69.698223 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -168.886931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.621216 (E_RNA) where: Base-Base interactions energy: -110.668 where: short stacking energy: -52.350 Base-Backbone interact. energy: -0.087 local terms energy: -64.309330 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -162.188327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.188327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.990765 (E_RNA) where: Base-Base interactions energy: -97.549 where: short stacking energy: -48.946 Base-Backbone interact. energy: -0.096 local terms energy: -67.383578 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -160.118174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.118174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.307954 (E_RNA) where: Base-Base interactions energy: -104.417 where: short stacking energy: -46.951 Base-Backbone interact. energy: -0.038 local terms energy: -58.852580 where: bonds (distance) C4'-P energy: -6.525 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 3.190 (S_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: 213 Temperature: 1.200000 Total energy: -148.821131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.821131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.998092 (E_RNA) where: Base-Base interactions energy: -92.713 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.496 local terms energy: -59.876714 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -145.329551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.329551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.191568 (E_RNA) where: Base-Base interactions energy: -102.232 where: short stacking energy: -48.373 Base-Backbone interact. energy: -0.609 local terms energy: -46.359188 where: bonds (distance) C4'-P energy: -3.311 bonds (distance) P-C4' energy: -9.166 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -128.250191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.250191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.910207 (E_RNA) where: Base-Base interactions energy: -83.507 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.551 local terms energy: -51.329746 where: bonds (distance) C4'-P energy: -7.786 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -131.514663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.514663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.747717 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.567 local terms energy: -53.149035 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -187.655422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.655422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.827636 (E_RNA) where: Base-Base interactions energy: -120.320 where: short stacking energy: -62.169 Base-Backbone interact. energy: -0.001 local terms energy: -69.506557 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 2.172 (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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -168.636971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.636971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.852766 (E_RNA) where: Base-Base interactions energy: -110.977 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.722 local terms energy: -64.809876 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -173.814782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.814782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.647802 (E_RNA) where: Base-Base interactions energy: -108.493 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.001 local terms energy: -68.857099 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -169.717546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.717546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.245237 (E_RNA) where: Base-Base interactions energy: -110.232 where: short stacking energy: -55.173 Base-Backbone interact. energy: 1.314 local terms energy: -64.326837 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 3.528 (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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -173.840471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.840471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.475208 (E_RNA) where: Base-Base interactions energy: -105.184 where: short stacking energy: -53.536 Base-Backbone interact. energy: -0.001 local terms energy: -70.968376 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -164.219888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.219888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.956666 (E_RNA) where: Base-Base interactions energy: -102.315 where: short stacking energy: -51.759 Base-Backbone interact. energy: -0.178 local terms energy: -63.463790 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -153.500404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.500404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.920973 (E_RNA) where: Base-Base interactions energy: -97.712 where: short stacking energy: -53.044 Base-Backbone interact. energy: -0.000 local terms energy: -61.286234 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -138.957876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.957876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.673579 (E_RNA) where: Base-Base interactions energy: -83.640 where: short stacking energy: -36.167 Base-Backbone interact. energy: -0.302 local terms energy: -60.425126 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -142.501639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.501639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.782282 (E_RNA) where: Base-Base interactions energy: -88.906 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.003 local terms energy: -59.232672 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 5.281 (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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -135.374031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.374031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.002224 (E_RNA) where: Base-Base interactions energy: -86.147 where: short stacking energy: -34.373 Base-Backbone interact. energy: -0.079 local terms energy: -59.301260 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -187.946303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.946303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.164197 (E_RNA) where: Base-Base interactions energy: -119.019 where: short stacking energy: -59.596 Base-Backbone interact. energy: -0.412 local terms energy: -70.733547 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 2.218 (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: 215 Temperature: 0.950000 Total energy: -175.267458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.267458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.031369 (E_RNA) where: Base-Base interactions energy: -113.490 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.001 local terms energy: -64.355701 where: bonds (distance) C4'-P energy: -8.140 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -168.873640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.873640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.726219 (E_RNA) where: Base-Base interactions energy: -106.719 where: short stacking energy: -53.399 Base-Backbone interact. energy: -0.000 local terms energy: -64.007186 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -164.432774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.432774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.172119 (E_RNA) where: Base-Base interactions energy: -108.016 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.003 local terms energy: -61.153058 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 4.739 (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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -170.050963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.050963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.080880 (E_RNA) where: Base-Base interactions energy: -108.881 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.002 local terms energy: -62.197639 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 1.030 (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: 215 Temperature: 1.150000 Total energy: -146.094044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.094044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.799469 (E_RNA) where: Base-Base interactions energy: -92.327 where: short stacking energy: -48.260 Base-Backbone interact. energy: -0.007 local terms energy: -59.733348 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -145.288221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.288221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.031319 (E_RNA) where: Base-Base interactions energy: -95.631 where: short stacking energy: -40.226 Base-Backbone interact. energy: -0.008 local terms energy: -57.392268 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 7.743 (S_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: 215 Temperature: 1.250000 Total energy: -145.962131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.962131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.323248 (E_RNA) where: Base-Base interactions energy: -97.892 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.061 local terms energy: -52.777724 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 4.361 (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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -124.992718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.992718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.873124 (E_RNA) where: Base-Base interactions energy: -76.287 where: short stacking energy: -35.079 Base-Backbone interact. energy: -0.416 local terms energy: -56.170180 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -11.874 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -128.313195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.313195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.725081 (E_RNA) where: Base-Base interactions energy: -83.736 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.158 local terms energy: -49.831458 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 5.412 (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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -186.847326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.847326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.123788 (E_RNA) where: Base-Base interactions energy: -119.470 where: short stacking energy: -57.309 Base-Backbone interact. energy: -0.000 local terms energy: -68.653311 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 1.276 (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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -172.495503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.495503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.613290 (E_RNA) where: Base-Base interactions energy: -113.387 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.721 local terms energy: -64.780476 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -184.867130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.867130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.241358 (E_RNA) where: Base-Base interactions energy: -113.636 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.000 local terms energy: -73.731521 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 2.374 (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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -163.755501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.755501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.900580 (E_RNA) where: Base-Base interactions energy: -103.463 where: short stacking energy: -52.049 Base-Backbone interact. energy: -0.001 local terms energy: -61.451184 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -172.338270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.338270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.750644 (E_RNA) where: Base-Base interactions energy: -111.326 where: short stacking energy: -54.065 Base-Backbone interact. energy: -0.011 local terms energy: -63.451302 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -132.091546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.091546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.429903 (E_RNA) where: Base-Base interactions energy: -80.375 where: short stacking energy: -37.587 Base-Backbone interact. energy: -0.375 local terms energy: -56.679936 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -153.798360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.798360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.642585 (E_RNA) where: Base-Base interactions energy: -91.463 where: short stacking energy: -50.279 Base-Backbone interact. energy: -0.015 local terms energy: -64.164669 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 1.844 (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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -153.485405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.485405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.833132 (E_RNA) where: Base-Base interactions energy: -104.429 where: short stacking energy: -49.764 Base-Backbone interact. energy: -0.014 local terms energy: -57.686056 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -126.637837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.637837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.012974 (E_RNA) where: Base-Base interactions energy: -80.226 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.002 local terms energy: -48.785657 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 2.375 (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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -116.572780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.572780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.590738 (E_RNA) where: Base-Base interactions energy: -79.852 where: short stacking energy: -31.361 Base-Backbone interact. energy: -0.056 local terms energy: -44.826879 where: bonds (distance) C4'-P energy: -7.928 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -2.541 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -186.290872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.290872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.051849 (E_RNA) where: Base-Base interactions energy: -117.960 where: short stacking energy: -56.603 Base-Backbone interact. energy: -0.630 local terms energy: -68.461583 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -21.436 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: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -176.655953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.655953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.210832 (E_RNA) where: Base-Base interactions energy: -120.632 where: short stacking energy: -58.524 Base-Backbone interact. energy: -0.004 local terms energy: -59.239847 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -174.639447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.639447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.870950 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -57.665 Base-Backbone interact. energy: -0.008 local terms energy: -63.467615 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -171.525593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.525593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.358017 (E_RNA) where: Base-Base interactions energy: -109.066 where: short stacking energy: -52.390 Base-Backbone interact. energy: -0.612 local terms energy: -69.850692 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -164.050074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.347485 (E_RNA) where: Base-Base interactions energy: -109.087 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.475 local terms energy: -60.427594 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -153.293516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.293516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.308880 (E_RNA) where: Base-Base interactions energy: -99.153 where: short stacking energy: -43.382 Base-Backbone interact. energy: -0.643 local terms energy: -61.130711 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -149.371183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.371183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.270850 (E_RNA) where: Base-Base interactions energy: -89.495 where: short stacking energy: -47.565 Base-Backbone interact. energy: -0.000 local terms energy: -67.678885 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -118.857594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.857594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.518627 (E_RNA) where: Base-Base interactions energy: -70.393 where: short stacking energy: -21.425 Base-Backbone interact. energy: -0.785 local terms energy: -56.329097 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 7.661 (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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -123.441251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.441251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.558731 (E_RNA) where: Base-Base interactions energy: -80.484 where: short stacking energy: -37.081 Base-Backbone interact. energy: -0.057 local terms energy: -51.038832 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -120.778763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.778763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.067066 (E_RNA) where: Base-Base interactions energy: -79.500 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.000 local terms energy: -47.567126 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -2.034 tors. eta vs tors. theta energy: -12.247 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -178.517849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.517849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.890704 (E_RNA) where: Base-Base interactions energy: -114.599 where: short stacking energy: -59.359 Base-Backbone interact. energy: -0.001 local terms energy: -71.263672 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -184.675542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.675542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.330094 (E_RNA) where: Base-Base interactions energy: -116.552 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.000 local terms energy: -70.282121 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 1.655 (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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -175.052376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.052376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.685490 (E_RNA) where: Base-Base interactions energy: -115.469 where: short stacking energy: -52.824 Base-Backbone interact. energy: -0.005 local terms energy: -61.803139 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -178.797522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.797522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.009228 (E_RNA) where: Base-Base interactions energy: -119.794 where: short stacking energy: -55.952 Base-Backbone interact. energy: -0.000 local terms energy: -64.285826 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 5.212 (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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -158.075761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.075761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.939744 (E_RNA) where: Base-Base interactions energy: -99.644 where: short stacking energy: -48.324 Base-Backbone interact. energy: -0.739 local terms energy: -60.219899 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 1.864 (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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -140.245321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.245321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.732300 (E_RNA) where: Base-Base interactions energy: -82.422 where: short stacking energy: -33.966 Base-Backbone interact. energy: -0.057 local terms energy: -61.252773 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -15.223 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -142.399392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.399392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.437861 (E_RNA) where: Base-Base interactions energy: -94.843 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.004 local terms energy: -51.342548 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -123.538564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.538564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.793781 (E_RNA) where: Base-Base interactions energy: -82.667 where: short stacking energy: -37.526 Base-Backbone interact. energy: 1.366 local terms energy: -46.492329 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.240 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -126.680392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.680392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.202314 (E_RNA) where: Base-Base interactions energy: -82.222 where: short stacking energy: -39.185 Base-Backbone interact. energy: -0.090 local terms energy: -52.917916 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -5.891 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -126.070798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.070798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.825976 (E_RNA) where: Base-Base interactions energy: -80.547 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.067 local terms energy: -48.211354 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 2.755 (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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -189.958932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.958932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.454255 (E_RNA) where: Base-Base interactions energy: -120.443 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.000 local terms energy: -71.522831 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -181.453068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.453068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.719223 (E_RNA) where: Base-Base interactions energy: -115.826 where: short stacking energy: -59.184 Base-Backbone interact. energy: -0.115 local terms energy: -67.778458 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 2.266 (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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -164.260337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.260337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.021968 (E_RNA) where: Base-Base interactions energy: -106.587 where: short stacking energy: -46.224 Base-Backbone interact. energy: -0.643 local terms energy: -60.226702 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 2.762 (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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -159.824609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.824609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.516515 (E_RNA) where: Base-Base interactions energy: -101.910 where: short stacking energy: -44.495 Base-Backbone interact. energy: -0.013 local terms energy: -64.593028 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 6.692 (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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -158.181774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.181774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.542749 (E_RNA) where: Base-Base interactions energy: -111.152 where: short stacking energy: -51.584 Base-Backbone interact. energy: -0.081 local terms energy: -49.795326 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -3.339 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -128.769918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.769918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.686119 (E_RNA) where: Base-Base interactions energy: -79.084 where: short stacking energy: -32.211 Base-Backbone interact. energy: 0.093 local terms energy: -59.066619 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -129.177748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.177748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.845243 (E_RNA) where: Base-Base interactions energy: -87.028 where: short stacking energy: -30.039 Base-Backbone interact. energy: -0.442 local terms energy: -51.439009 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 9.667 (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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -124.982428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.982428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.695695 (E_RNA) where: Base-Base interactions energy: -69.127 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.681 local terms energy: -61.355705 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -115.460593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.460593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.946162 (E_RNA) where: Base-Base interactions energy: -88.094 where: short stacking energy: -23.838 Base-Backbone interact. energy: -0.645 local terms energy: -37.627333 where: bonds (distance) C4'-P energy: -5.606 bonds (distance) P-C4' energy: -6.271 flat angles C4'-P-C4' energy: -7.058 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -137.373930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.373930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.665783 (E_RNA) where: Base-Base interactions energy: -87.701 where: short stacking energy: -43.456 Base-Backbone interact. energy: -0.000 local terms energy: -52.345685 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -8.950 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 2.292 (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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -183.460330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.460330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.811397 (E_RNA) where: Base-Base interactions energy: -120.203 where: short stacking energy: -59.912 Base-Backbone interact. energy: -0.419 local terms energy: -64.189590 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 1.351 (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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -179.187469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.187469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.690876 (E_RNA) where: Base-Base interactions energy: -117.304 where: short stacking energy: -59.789 Base-Backbone interact. energy: 0.658 local terms energy: -65.620577 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -153.031370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.031370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.132068 (E_RNA) where: Base-Base interactions energy: -94.900 where: short stacking energy: -45.328 Base-Backbone interact. energy: -0.306 local terms energy: -62.678333 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 4.101 (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: 220 Temperature: 1.050000 Total energy: -165.622288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.622288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.832579 (E_RNA) where: Base-Base interactions energy: -102.252 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.003 local terms energy: -69.016284 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -156.878635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.878635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.811607 (E_RNA) where: Base-Base interactions energy: -102.505 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.006 local terms energy: -57.324276 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -131.713782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.713782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.038057 (E_RNA) where: Base-Base interactions energy: -89.141 where: short stacking energy: -40.386 Base-Backbone interact. energy: -0.003 local terms energy: -50.041035 where: bonds (distance) C4'-P energy: -5.355 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -139.953773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.953773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.725122 (E_RNA) where: Base-Base interactions energy: -83.135 where: short stacking energy: -42.359 Base-Backbone interact. energy: -0.105 local terms energy: -61.373212 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 3.771 (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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -122.234426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.234426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.522560 (E_RNA) where: Base-Base interactions energy: -83.019 where: short stacking energy: -21.745 Base-Backbone interact. energy: -0.925 local terms energy: -46.578435 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -135.770409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.770409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.030134 (E_RNA) where: Base-Base interactions energy: -92.873 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.131 local terms energy: -52.519384 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -119.853509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.853509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.363601 (E_RNA) where: Base-Base interactions energy: -77.758 where: short stacking energy: -36.982 Base-Backbone interact. energy: -0.006 local terms energy: -49.599731 where: bonds (distance) C4'-P energy: -1.775 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -187.452315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.452315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.687582 (E_RNA) where: Base-Base interactions energy: -114.799 where: short stacking energy: -55.488 Base-Backbone interact. energy: -0.004 local terms energy: -73.896861 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -176.959306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.959306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.092556 (E_RNA) where: Base-Base interactions energy: -112.085 where: short stacking energy: -54.930 Base-Backbone interact. energy: -0.024 local terms energy: -67.983576 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -17.432 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: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -163.524715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.524715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.034019 (E_RNA) where: Base-Base interactions energy: -105.578 where: short stacking energy: -55.907 Base-Backbone interact. energy: -0.000 local terms energy: -62.495970 where: bonds (distance) C4'-P energy: -10.220 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -166.134748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.134748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.227711 (E_RNA) where: Base-Base interactions energy: -108.339 where: short stacking energy: -51.113 Base-Backbone interact. energy: 0.858 local terms energy: -64.746058 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 6.093 (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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -146.476211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.476211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.470818 (E_RNA) where: Base-Base interactions energy: -88.655 where: short stacking energy: -50.356 Base-Backbone interact. energy: 1.325 local terms energy: -67.352943 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 7.995 (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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -157.616371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.616371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.403848 (E_RNA) where: Base-Base interactions energy: -108.447 where: short stacking energy: -50.683 Base-Backbone interact. energy: -0.045 local terms energy: -54.597995 where: bonds (distance) C4'-P energy: -7.636 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -135.742034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.742034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.942818 (E_RNA) where: Base-Base interactions energy: -79.032 where: short stacking energy: -37.241 Base-Backbone interact. energy: -0.486 local terms energy: -61.418508 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -126.089311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.089311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.385455 (E_RNA) where: Base-Base interactions energy: -81.584 where: short stacking energy: -39.703 Base-Backbone interact. energy: 1.022 local terms energy: -55.824935 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -128.682571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.682571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.091063 (E_RNA) where: Base-Base interactions energy: -79.722 where: short stacking energy: -37.463 Base-Backbone interact. energy: -0.425 local terms energy: -54.943794 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -102.056541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.056541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.061747 (E_RNA) where: Base-Base interactions energy: -66.099 where: short stacking energy: -34.319 Base-Backbone interact. energy: 0.131 local terms energy: -49.541626 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 12.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -173.596719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.596719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.144196 (E_RNA) where: Base-Base interactions energy: -112.535 where: short stacking energy: -52.265 Base-Backbone interact. energy: -0.002 local terms energy: -65.892660 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -182.865045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.865045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.257252 (E_RNA) where: Base-Base interactions energy: -113.700 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.384 local terms energy: -70.173527 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -174.045481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.045481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.337014 (E_RNA) where: Base-Base interactions energy: -109.620 where: short stacking energy: -56.862 Base-Backbone interact. energy: -0.000 local terms energy: -67.717385 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -167.581100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.581100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.470409 (E_RNA) where: Base-Base interactions energy: -112.173 where: short stacking energy: -52.723 Base-Backbone interact. energy: -0.001 local terms energy: -58.883037 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -157.826880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.826880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.040415 (E_RNA) where: Base-Base interactions energy: -102.176 where: short stacking energy: -48.372 Base-Backbone interact. energy: -0.357 local terms energy: -61.792059 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -155.043461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.043461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.474115 (E_RNA) where: Base-Base interactions energy: -100.417 where: short stacking energy: -41.554 Base-Backbone interact. energy: -0.369 local terms energy: -62.366872 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -136.695302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.695302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.359160 (E_RNA) where: Base-Base interactions energy: -87.456 where: short stacking energy: -40.988 Base-Backbone interact. energy: -0.101 local terms energy: -55.907849 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -10.188 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -147.426261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.426261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.795569 (E_RNA) where: Base-Base interactions energy: -91.717 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.152 local terms energy: -59.926620 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -99.593966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.593966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.954751 (E_RNA) where: Base-Base interactions energy: -66.496 where: short stacking energy: -35.342 Base-Backbone interact. energy: -0.007 local terms energy: -44.895736 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: 1.492 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -130.705194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.705194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.613853 (E_RNA) where: Base-Base interactions energy: -88.745 where: short stacking energy: -32.819 Base-Backbone interact. energy: -0.122 local terms energy: -48.746161 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -184.052750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.052750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.552309 (E_RNA) where: Base-Base interactions energy: -113.796 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.294 local terms energy: -71.462632 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -175.251844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.251844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.426936 (E_RNA) where: Base-Base interactions energy: -116.320 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.320 local terms energy: -61.555863 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -173.301560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.301560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.740563 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.006 local terms energy: -62.624685 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 1.439 (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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -174.313926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.313926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.756680 (E_RNA) where: Base-Base interactions energy: -111.526 where: short stacking energy: -52.964 Base-Backbone interact. energy: -0.000 local terms energy: -64.230017 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -161.880858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.880858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.064173 (E_RNA) where: Base-Base interactions energy: -97.165 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.009 local terms energy: -67.889249 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -157.105914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.105914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.394777 (E_RNA) where: Base-Base interactions energy: -103.150 where: short stacking energy: -51.806 Base-Backbone interact. energy: -0.000 local terms energy: -60.563862 where: bonds (distance) C4'-P energy: -8.966 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -126.237090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.237090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.001021 (E_RNA) where: Base-Base interactions energy: -80.276 where: short stacking energy: -37.757 Base-Backbone interact. energy: -0.081 local terms energy: -56.027212 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -8.461 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -143.774519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.774519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.705517 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -39.310 Base-Backbone interact. energy: -0.001 local terms energy: -59.335819 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -140.260433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.260433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.552744 (E_RNA) where: Base-Base interactions energy: -92.312 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.170 local terms energy: -57.070566 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -12.262 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -123.822569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.822569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.347327 (E_RNA) where: Base-Base interactions energy: -78.264 where: short stacking energy: -24.209 Base-Backbone interact. energy: -0.005 local terms energy: -51.246855 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -9.769 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -188.999221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.999221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.286136 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.609 local terms energy: -73.751361 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -18.324 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -174.862734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.862734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.059625 (E_RNA) where: Base-Base interactions energy: -113.494 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.001 local terms energy: -66.489006 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -177.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.797502 (E_RNA) where: Base-Base interactions energy: -112.287 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.724 local terms energy: -66.025953 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 1.529 (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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -170.958275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.958275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.323460 (E_RNA) where: Base-Base interactions energy: -108.903 where: short stacking energy: -49.052 Base-Backbone interact. energy: -0.327 local terms energy: -63.093914 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -150.376537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.376537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.351541 (E_RNA) where: Base-Base interactions energy: -98.931 where: short stacking energy: -49.138 Base-Backbone interact. energy: -0.002 local terms energy: -54.619399 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 2.975 (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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -146.721622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.721622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.850982 (E_RNA) where: Base-Base interactions energy: -97.750 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.008 local terms energy: -54.093537 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 5.129 (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: 224 Temperature: 1.200000 Total energy: -143.765174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.765174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.002090 (E_RNA) where: Base-Base interactions energy: -90.869 where: short stacking energy: -40.439 Base-Backbone interact. energy: -0.008 local terms energy: -58.721516 where: bonds (distance) C4'-P energy: -5.732 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -146.235484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.235484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.462465 (E_RNA) where: Base-Base interactions energy: -90.278 where: short stacking energy: -43.705 Base-Backbone interact. energy: -0.001 local terms energy: -58.091813 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -126.181641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.181641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.210730 (E_RNA) where: Base-Base interactions energy: -82.422 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.529 local terms energy: -50.259430 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 7.029 (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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -122.702805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.702805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.090982 (E_RNA) where: Base-Base interactions energy: -68.532 where: short stacking energy: -31.108 Base-Backbone interact. energy: 0.400 local terms energy: -68.452568 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -181.447559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.447559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.185914 (E_RNA) where: Base-Base interactions energy: -117.615 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.421 local terms energy: -65.150061 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 1.738 (S_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: 225 Temperature: 0.950000 Total energy: -177.803909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.803909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.948301 (E_RNA) where: Base-Base interactions energy: -112.494 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.002 local terms energy: -66.452013 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -18.921 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -173.710315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.710315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.447492 (E_RNA) where: Base-Base interactions energy: -112.396 where: short stacking energy: -53.926 Base-Backbone interact. energy: -0.003 local terms energy: -64.754960 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -176.255191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.255191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.719671 (E_RNA) where: Base-Base interactions energy: -111.670 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.000 local terms energy: -67.049175 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -19.786 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: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -175.460110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.460110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.065340 (E_RNA) where: Base-Base interactions energy: -107.309 where: short stacking energy: -54.219 Base-Backbone interact. energy: -0.000 local terms energy: -72.684514 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -161.599594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.599594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.465786 (E_RNA) where: Base-Base interactions energy: -105.990 where: short stacking energy: -53.343 Base-Backbone interact. energy: -0.451 local terms energy: -58.024692 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -16.170 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -142.654059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.654059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.947845 (E_RNA) where: Base-Base interactions energy: -99.818 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.040 local terms energy: -52.440745 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -138.424097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.424097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.525946 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.191 local terms energy: -57.374095 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 8.102 (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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -136.318751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.318751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.386630 (E_RNA) where: Base-Base interactions energy: -82.884 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.344 local terms energy: -61.158504 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -136.819765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.819765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.215922 (E_RNA) where: Base-Base interactions energy: -88.219 where: short stacking energy: -31.172 Base-Backbone interact. energy: -0.031 local terms energy: -58.430397 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -189.693975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.693975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.132037 (E_RNA) where: Base-Base interactions energy: -123.104 where: short stacking energy: -61.794 Base-Backbone interact. energy: -0.001 local terms energy: -68.102394 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -9.927 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -177.311733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.311733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.666561 (E_RNA) where: Base-Base interactions energy: -111.863 where: short stacking energy: -51.314 Base-Backbone interact. energy: -0.613 local terms energy: -67.748902 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -180.593588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.593588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.846577 (E_RNA) where: Base-Base interactions energy: -110.209 where: short stacking energy: -55.535 Base-Backbone interact. energy: -0.000 local terms energy: -71.637763 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -169.478339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.478339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.574109 (E_RNA) where: Base-Base interactions energy: -110.057 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.014 local terms energy: -62.503163 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 3.096 (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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -145.172514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.172514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.720720 (E_RNA) where: Base-Base interactions energy: -92.574 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.479 local terms energy: -57.103072 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -156.911335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.911335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.018860 (E_RNA) where: Base-Base interactions energy: -96.620 where: short stacking energy: -43.709 Base-Backbone interact. energy: -0.304 local terms energy: -62.745544 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -140.113640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.113640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.718757 (E_RNA) where: Base-Base interactions energy: -100.003 where: short stacking energy: -30.375 Base-Backbone interact. energy: -0.085 local terms energy: -50.631282 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -143.310954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.310954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.423581 (E_RNA) where: Base-Base interactions energy: -95.840 where: short stacking energy: -44.110 Base-Backbone interact. energy: -0.001 local terms energy: -50.582002 where: bonds (distance) C4'-P energy: -6.290 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 3.113 (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: 226 Temperature: 1.300000 Total energy: -141.180641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.180641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.183274 (E_RNA) where: Base-Base interactions energy: -95.294 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.114 local terms energy: -55.009251 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 9.003 (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: 226 Temperature: 1.350000 Total energy: -108.498922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.498922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.523154 (E_RNA) where: Base-Base interactions energy: -57.848 where: short stacking energy: -26.423 Base-Backbone interact. energy: -0.819 local terms energy: -55.248469 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 5.024 (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: 227 Temperature: 0.900000 Total energy: -183.142598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.142598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.234883 (E_RNA) where: Base-Base interactions energy: -116.700 where: short stacking energy: -56.154 Base-Backbone interact. energy: -0.497 local terms energy: -70.910775 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -177.210371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.210371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.188898 (E_RNA) where: Base-Base interactions energy: -113.335 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.191 local terms energy: -65.240730 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -169.926776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.926776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.437782 (E_RNA) where: Base-Base interactions energy: -106.970 where: short stacking energy: -48.606 Base-Backbone interact. energy: -0.042 local terms energy: -66.425929 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 3.511 (S_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: 227 Temperature: 1.050000 Total energy: -167.537425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.537425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.779280 (E_RNA) where: Base-Base interactions energy: -107.118 where: short stacking energy: -48.733 Base-Backbone interact. energy: 2.121 local terms energy: -64.744940 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -161.696860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.696860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.827504 (E_RNA) where: Base-Base interactions energy: -104.231 where: short stacking energy: -45.583 Base-Backbone interact. energy: -0.015 local terms energy: -61.581379 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 4.131 (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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -159.262127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.262127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.365476 (E_RNA) where: Base-Base interactions energy: -105.239 where: short stacking energy: -50.698 Base-Backbone interact. energy: -0.289 local terms energy: -56.275795 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -122.574687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.574687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.161431 (E_RNA) where: Base-Base interactions energy: -74.770 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.011 local terms energy: -56.379766 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 8.587 (S_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: 227 Temperature: 1.250000 Total energy: -128.533914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.533914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.467821 (E_RNA) where: Base-Base interactions energy: -87.821 where: short stacking energy: -34.169 Base-Backbone interact. energy: -0.063 local terms energy: -50.654544 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -123.411065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.411065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.373233 (E_RNA) where: Base-Base interactions energy: -76.596 where: short stacking energy: -36.993 Base-Backbone interact. energy: -0.627 local terms energy: -54.150429 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -112.121792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.121792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.885909 (E_RNA) where: Base-Base interactions energy: -66.337 where: short stacking energy: -36.168 Base-Backbone interact. energy: -0.021 local terms energy: -54.911551 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 8.764 (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: 228 Temperature: 0.900000 Total energy: -183.404259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.404259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.424226 (E_RNA) where: Base-Base interactions energy: -115.337 where: short stacking energy: -56.195 Base-Backbone interact. energy: -0.000 local terms energy: -70.086922 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -18.509 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -177.016483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.016483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.108013 (E_RNA) where: Base-Base interactions energy: -105.802 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.022 local terms energy: -73.445766 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -167.515882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.515882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.467694 (E_RNA) where: Base-Base interactions energy: -105.303 where: short stacking energy: -52.536 Base-Backbone interact. energy: -0.001 local terms energy: -65.164316 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 2.952 (S_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: 228 Temperature: 1.050000 Total energy: -159.838137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.838137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.252988 (E_RNA) where: Base-Base interactions energy: -106.633 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.006 local terms energy: -57.598018 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -163.006908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.006908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.384832 (E_RNA) where: Base-Base interactions energy: -102.950 where: short stacking energy: -53.857 Base-Backbone interact. energy: -0.001 local terms energy: -62.433841 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -6.457 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -168.210378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.210378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.841403 (E_RNA) where: Base-Base interactions energy: -108.618 where: short stacking energy: -55.281 Base-Backbone interact. energy: -0.631 local terms energy: -62.874752 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -8.500 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -127.500086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.500086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.076805 (E_RNA) where: Base-Base interactions energy: -78.301 where: short stacking energy: -36.701 Base-Backbone interact. energy: 0.483 local terms energy: -56.387685 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 6.577 (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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -142.178551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.178551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.294414 (E_RNA) where: Base-Base interactions energy: -89.794 where: short stacking energy: -46.965 Base-Backbone interact. energy: -0.532 local terms energy: -63.805502 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -132.973849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.973849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.797103 (E_RNA) where: Base-Base interactions energy: -85.763 where: short stacking energy: -35.017 Base-Backbone interact. energy: -0.032 local terms energy: -53.569753 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -9.787 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -135.005407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.005407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.632201 (E_RNA) where: Base-Base interactions energy: -87.628 where: short stacking energy: -43.385 Base-Backbone interact. energy: -0.025 local terms energy: -53.988380 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -9.924 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -178.303487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.303487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.889827 (E_RNA) where: Base-Base interactions energy: -115.476 where: short stacking energy: -43.054 Base-Backbone interact. energy: -0.999 local terms energy: -66.414674 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 4.586 (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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -179.022449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.022449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.314822 (E_RNA) where: Base-Base interactions energy: -113.456 where: short stacking energy: -56.257 Base-Backbone interact. energy: -0.000 local terms energy: -67.450298 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -179.495340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.495340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.624947 (E_RNA) where: Base-Base interactions energy: -115.206 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.000 local terms energy: -66.730453 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -163.163142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.163142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.315710 (E_RNA) where: Base-Base interactions energy: -104.713 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.080 local terms energy: -60.522710 where: bonds (distance) C4'-P energy: -5.722 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -141.426968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.426968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.843167 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.203 local terms energy: -59.766221 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -155.471330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.471330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.618712 (E_RNA) where: Base-Base interactions energy: -93.707 where: short stacking energy: -47.156 Base-Backbone interact. energy: -0.035 local terms energy: -66.157358 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -140.255815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.255815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.508700 (E_RNA) where: Base-Base interactions energy: -90.485 where: short stacking energy: -42.305 Base-Backbone interact. energy: -0.238 local terms energy: -58.276144 where: bonds (distance) C4'-P energy: -9.653 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -139.176389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.176389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.878386 (E_RNA) where: Base-Base interactions energy: -105.744 where: short stacking energy: -43.822 Base-Backbone interact. energy: -0.721 local terms energy: -39.000198 where: bonds (distance) C4'-P energy: -3.327 bonds (distance) P-C4' energy: -9.247 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -127.387758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.387758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.117360 (E_RNA) where: Base-Base interactions energy: -88.239 where: short stacking energy: -30.114 Base-Backbone interact. energy: -0.099 local terms energy: -51.318178 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 11.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -128.916994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.916994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.422968 (E_RNA) where: Base-Base interactions energy: -88.690 where: short stacking energy: -39.324 Base-Backbone interact. energy: -0.432 local terms energy: -46.300759 where: bonds (distance) C4'-P energy: -3.761 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -185.111007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.111007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.287412 (E_RNA) where: Base-Base interactions energy: -117.590 where: short stacking energy: -57.202 Base-Backbone interact. energy: -0.322 local terms energy: -68.374972 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -20.207 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -184.056052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.056052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.108171 (E_RNA) where: Base-Base interactions energy: -116.892 where: short stacking energy: -51.891 Base-Backbone interact. energy: -0.001 local terms energy: -72.215769 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -170.766098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.766098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.364875 (E_RNA) where: Base-Base interactions energy: -111.868 where: short stacking energy: -59.412 Base-Backbone interact. energy: -0.001 local terms energy: -60.725174 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -166.447207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.447207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.693384 (E_RNA) where: Base-Base interactions energy: -106.921 where: short stacking energy: -51.933 Base-Backbone interact. energy: -0.000 local terms energy: -60.772180 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -154.222401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.222401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.228182 (E_RNA) where: Base-Base interactions energy: -104.285 where: short stacking energy: -43.604 Base-Backbone interact. energy: -0.284 local terms energy: -56.613562 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -135.756824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.756824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.177188 (E_RNA) where: Base-Base interactions energy: -90.224 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.006 local terms energy: -52.953228 where: bonds (distance) C4'-P energy: -7.371 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 7.420 (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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -166.541949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.541949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.956581 (E_RNA) where: Base-Base interactions energy: -101.546 where: short stacking energy: -44.551 Base-Backbone interact. energy: 0.274 local terms energy: -67.287050 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 1.415 (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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -122.522519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.000010 (E_RNA) where: Base-Base interactions energy: -79.909 where: short stacking energy: -22.539 Base-Backbone interact. energy: -0.259 local terms energy: -49.831808 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -10.915 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: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -131.716177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.716177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.560020 (E_RNA) where: Base-Base interactions energy: -90.777 where: short stacking energy: -44.467 Base-Backbone interact. energy: -0.499 local terms energy: -47.537380 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -9.432 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -124.539578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.539578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.759506 (E_RNA) where: Base-Base interactions energy: -74.954 where: short stacking energy: -39.399 Base-Backbone interact. energy: -0.001 local terms energy: -59.224659 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -185.451078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.451078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.264681 (E_RNA) where: Base-Base interactions energy: -118.738 where: short stacking energy: -58.760 Base-Backbone interact. energy: -0.000 local terms energy: -67.691639 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -179.612462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.612462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.701420 (E_RNA) where: Base-Base interactions energy: -116.907 where: short stacking energy: -59.227 Base-Backbone interact. energy: -0.000 local terms energy: -64.563247 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -160.886978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.886978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.311328 (E_RNA) where: Base-Base interactions energy: -103.938 where: short stacking energy: -49.542 Base-Backbone interact. energy: -0.174 local terms energy: -62.089295 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -169.978804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.978804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.053564 (E_RNA) where: Base-Base interactions energy: -109.563 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.587 local terms energy: -62.903802 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -9.164 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 3.075 (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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -165.370922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.370922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.830082 (E_RNA) where: Base-Base interactions energy: -104.118 where: short stacking energy: -47.431 Base-Backbone interact. energy: -0.156 local terms energy: -65.320552 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 3.459 (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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -139.702688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.702688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.102778 (E_RNA) where: Base-Base interactions energy: -90.964 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.225 local terms energy: -54.237304 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -9.958 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -131.378863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.378863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.052148 (E_RNA) where: Base-Base interactions energy: -92.482 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.361 local terms energy: -47.209999 where: bonds (distance) C4'-P energy: -2.935 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 8.673 (S_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: 231 Temperature: 1.250000 Total energy: -132.300705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.300705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.798375 (E_RNA) where: Base-Base interactions energy: -88.500 where: short stacking energy: -38.250 Base-Backbone interact. energy: -0.003 local terms energy: -50.293060 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -122.050350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.050350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.564324 (E_RNA) where: Base-Base interactions energy: -79.575 where: short stacking energy: -35.202 Base-Backbone interact. energy: -0.069 local terms energy: -50.920215 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -7.071 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -9.184 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -145.447072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.447072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.022192 (E_RNA) where: Base-Base interactions energy: -87.096 where: short stacking energy: -37.519 Base-Backbone interact. energy: -0.000 local terms energy: -64.080964 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -187.121576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.121576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.397699 (E_RNA) where: Base-Base interactions energy: -119.582 where: short stacking energy: -57.683 Base-Backbone interact. energy: -0.367 local terms energy: -69.351617 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -173.142061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.142061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.791616 (E_RNA) where: Base-Base interactions energy: -108.588 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.000 local terms energy: -68.533974 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 3.650 (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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -176.799465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.799465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.958147 (E_RNA) where: Base-Base interactions energy: -112.035 where: short stacking energy: -49.863 Base-Backbone interact. energy: -0.583 local terms energy: -67.340706 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -171.626028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.626028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.944752 (E_RNA) where: Base-Base interactions energy: -113.628 where: short stacking energy: -59.125 Base-Backbone interact. energy: -0.000 local terms energy: -61.225211 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -9.405 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 1.319 (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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -164.709130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.709130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.654915 (E_RNA) where: Base-Base interactions energy: -99.636 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.000 local terms energy: -68.001375 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -154.298447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.298447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.786338 (E_RNA) where: Base-Base interactions energy: -103.785 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.087 local terms energy: -56.914612 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -162.824600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.824600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.265906 (E_RNA) where: Base-Base interactions energy: -106.826 where: short stacking energy: -50.661 Base-Backbone interact. energy: -0.020 local terms energy: -57.720724 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -151.517324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.517324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.154202 (E_RNA) where: Base-Base interactions energy: -94.215 where: short stacking energy: -43.900 Base-Backbone interact. energy: -0.389 local terms energy: -62.569053 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -125.383574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.383574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.162051 (E_RNA) where: Base-Base interactions energy: -82.971 where: short stacking energy: -39.291 Base-Backbone interact. energy: 0.406 local terms energy: -50.596663 where: bonds (distance) C4'-P energy: -3.695 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 7.778 (S_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: 232 Temperature: 1.350000 Total energy: -121.524861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.524861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.665855 (E_RNA) where: Base-Base interactions energy: -76.489 where: short stacking energy: -43.297 Base-Backbone interact. energy: -0.001 local terms energy: -52.863289 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -1.235 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -181.730784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.730784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.571670 (E_RNA) where: Base-Base interactions energy: -114.591 where: short stacking energy: -52.482 Base-Backbone interact. energy: -0.000 local terms energy: -68.980411 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -18.149 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: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -170.146725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.146725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.598875 (E_RNA) where: Base-Base interactions energy: -108.629 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.379 local terms energy: -65.588795 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -171.033872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.033872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.343573 (E_RNA) where: Base-Base interactions energy: -106.891 where: short stacking energy: -48.631 Base-Backbone interact. energy: -0.000 local terms energy: -67.322048 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -175.549439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.549439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.328717 (E_RNA) where: Base-Base interactions energy: -112.375 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.010 local terms energy: -65.423172 where: bonds (distance) C4'-P energy: -8.825 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 1.779 (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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -157.529081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.529081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.743245 (E_RNA) where: Base-Base interactions energy: -96.138 where: short stacking energy: -39.996 Base-Backbone interact. energy: -0.600 local terms energy: -65.069177 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -157.825210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.825210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.900024 (E_RNA) where: Base-Base interactions energy: -107.511 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.310 local terms energy: -56.309955 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -156.332740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.332740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.385398 (E_RNA) where: Base-Base interactions energy: -103.067 where: short stacking energy: -49.220 Base-Backbone interact. energy: -0.062 local terms energy: -63.039347 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -128.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.645181 (E_RNA) where: Base-Base interactions energy: -78.005 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.022 local terms energy: -53.617428 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -3.518 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 2.742 (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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -138.082909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.082909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.925569 (E_RNA) where: Base-Base interactions energy: -85.771 where: short stacking energy: -47.879 Base-Backbone interact. energy: -0.006 local terms energy: -57.481566 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 4.843 (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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -116.090293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.090293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.378449 (E_RNA) where: Base-Base interactions energy: -72.863 where: short stacking energy: -38.284 Base-Backbone interact. energy: -0.103 local terms energy: -60.409340 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 14.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -184.079848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.079848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.636565 (E_RNA) where: Base-Base interactions energy: -122.518 where: short stacking energy: -59.093 Base-Backbone interact. energy: -0.000 local terms energy: -63.118296 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 1.557 (S_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: 0.950000 Total energy: -177.632695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.632695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.848391 (E_RNA) where: Base-Base interactions energy: -118.325 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.721 local terms energy: -62.678884 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -10.565 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -179.470271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.470271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.449733 (E_RNA) where: Base-Base interactions energy: -109.902 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.000 local terms energy: -71.547350 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -165.822300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.822300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.321706 (E_RNA) where: Base-Base interactions energy: -100.570 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.000 local terms energy: -67.597717 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -162.062015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.062015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.598173 (E_RNA) where: Base-Base interactions energy: -105.609 where: short stacking energy: -41.871 Base-Backbone interact. energy: -0.762 local terms energy: -61.227280 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 5.536 (S_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: 234 Temperature: 1.150000 Total energy: -153.940621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.940621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.033477 (E_RNA) where: Base-Base interactions energy: -100.930 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.104 local terms energy: -60.340750 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -148.552071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.552071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.399830 (E_RNA) where: Base-Base interactions energy: -90.630 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.000 local terms energy: -65.714701 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -139.848964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.848964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.018353 (E_RNA) where: Base-Base interactions energy: -83.420 where: short stacking energy: -44.726 Base-Backbone interact. energy: -0.005 local terms energy: -61.593578 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -17.271 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -125.621961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.621961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.699087 (E_RNA) where: Base-Base interactions energy: -82.136 where: short stacking energy: -33.747 Base-Backbone interact. energy: -0.116 local terms energy: -50.447184 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -11.507 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -126.554972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.554972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.392815 (E_RNA) where: Base-Base interactions energy: -74.295 where: short stacking energy: -34.714 Base-Backbone interact. energy: -0.359 local terms energy: -61.739167 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 9.838 (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: 235 Temperature: 0.900000 Total energy: -181.628251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.628251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.413185 (E_RNA) where: Base-Base interactions energy: -109.300 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.600 local terms energy: -73.740783 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 1.785 (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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -177.976491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.976491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.234914 (E_RNA) where: Base-Base interactions energy: -112.689 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.000 local terms energy: -66.545877 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 1.258 (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: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -176.588049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.588049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.849326 (E_RNA) where: Base-Base interactions energy: -114.123 where: short stacking energy: -56.561 Base-Backbone interact. energy: -0.000 local terms energy: -63.861439 where: bonds (distance) C4'-P energy: -6.940 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 1.261 (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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -167.158631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.158631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.244089 (E_RNA) where: Base-Base interactions energy: -105.690 where: short stacking energy: -56.569 Base-Backbone interact. energy: -0.026 local terms energy: -63.528115 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -176.774751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.774751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.720695 (E_RNA) where: Base-Base interactions energy: -111.111 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.016 local terms energy: -66.695909 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.946 (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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -138.772925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.772925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.585352 (E_RNA) where: Base-Base interactions energy: -90.438 where: short stacking energy: -41.532 Base-Backbone interact. energy: -0.103 local terms energy: -56.548232 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -153.626289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.626289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.388538 (E_RNA) where: Base-Base interactions energy: -91.109 where: short stacking energy: -49.059 Base-Backbone interact. energy: -0.002 local terms energy: -64.278029 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -18.411 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -132.761934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.761934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.907322 (E_RNA) where: Base-Base interactions energy: -92.489 where: short stacking energy: -46.756 Base-Backbone interact. energy: 0.583 local terms energy: -49.000854 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -1.366 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 8.145 (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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -121.273725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.273725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.472621 (E_RNA) where: Base-Base interactions energy: -78.534 where: short stacking energy: -39.099 Base-Backbone interact. energy: -0.140 local terms energy: -55.798864 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 13.199 (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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -117.069357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.069357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.750801 (E_RNA) where: Base-Base interactions energy: -83.157 where: short stacking energy: -34.384 Base-Backbone interact. energy: -0.155 local terms energy: -44.438170 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -3.055 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. 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: 0.900000 Total energy: -180.551285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.551285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.038809 (E_RNA) where: Base-Base interactions energy: -119.205 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.142 local terms energy: -67.692123 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -173.026928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.026928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.560375 (E_RNA) where: Base-Base interactions energy: -110.082 where: short stacking energy: -57.365 Base-Backbone interact. energy: -0.204 local terms energy: -66.836023 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -177.151845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.151845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.560381 (E_RNA) where: Base-Base interactions energy: -111.099 where: short stacking energy: -55.862 Base-Backbone interact. energy: -0.000 local terms energy: -67.460857 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 1.409 (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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -164.820731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.820731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.065579 (E_RNA) where: Base-Base interactions energy: -107.806 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.825 local terms energy: -63.435202 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -159.667379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.468580 (E_RNA) where: Base-Base interactions energy: -101.141 where: short stacking energy: -43.241 Base-Backbone interact. energy: -0.977 local terms energy: -61.636641 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -164.843495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.843495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.256869 (E_RNA) where: Base-Base interactions energy: -104.790 where: short stacking energy: -50.148 Base-Backbone interact. energy: -0.015 local terms energy: -63.452043 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -16.018 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -140.206019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.206019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.188515 (E_RNA) where: Base-Base interactions energy: -89.300 where: short stacking energy: -44.807 Base-Backbone interact. energy: -0.113 local terms energy: -59.806997 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -147.746489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.746489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.012846 (E_RNA) where: Base-Base interactions energy: -94.609 where: short stacking energy: -40.118 Base-Backbone interact. energy: 0.720 local terms energy: -60.124400 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -11.899 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -126.668430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.668430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.965182 (E_RNA) where: Base-Base interactions energy: -90.915 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.693 local terms energy: -42.356749 where: bonds (distance) C4'-P energy: -6.581 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -7.834 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -130.213488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.213488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.011227 (E_RNA) where: Base-Base interactions energy: -78.968 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.048 local terms energy: -56.453007 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 4.798 (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: 237 Temperature: 0.900000 Total energy: -177.723749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.723749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.683236 (E_RNA) where: Base-Base interactions energy: -118.374 where: short stacking energy: -58.630 Base-Backbone interact. energy: -0.019 local terms energy: -62.482644 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -177.647560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.647560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.365176 (E_RNA) where: Base-Base interactions energy: -108.584 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.001 local terms energy: -71.514935 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -172.741145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.741145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.710310 (E_RNA) where: Base-Base interactions energy: -106.907 where: short stacking energy: -51.315 Base-Backbone interact. energy: -0.608 local terms energy: -68.317001 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -161.863604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.863604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.590532 (E_RNA) where: Base-Base interactions energy: -109.406 where: short stacking energy: -47.473 Base-Backbone interact. energy: -0.032 local terms energy: -54.152312 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -150.706569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.706569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.934802 (E_RNA) where: Base-Base interactions energy: -93.315 where: short stacking energy: -43.798 Base-Backbone interact. energy: -0.010 local terms energy: -60.609878 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -9.677 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 3.228 (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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -165.724167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.724167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.226938 (E_RNA) where: Base-Base interactions energy: -101.655 where: short stacking energy: -49.529 Base-Backbone interact. energy: -0.002 local terms energy: -66.569373 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 2.503 (S_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: 237 Temperature: 1.200000 Total energy: -149.849795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.849795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.155189 (E_RNA) where: Base-Base interactions energy: -94.178 where: short stacking energy: -45.471 Base-Backbone interact. energy: -0.086 local terms energy: -59.890750 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -142.322202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.322202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.937986 (E_RNA) where: Base-Base interactions energy: -88.497 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.442 local terms energy: -56.633937 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -130.277185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.277185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.871504 (E_RNA) where: Base-Base interactions energy: -83.647 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.169 local terms energy: -53.821293 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -9.636 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 5.594 (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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -135.405635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.405635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.893654 (E_RNA) where: Base-Base interactions energy: -87.018 where: short stacking energy: -30.697 Base-Backbone interact. energy: -0.039 local terms energy: -56.345914 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -185.223667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.223667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.953641 (E_RNA) where: Base-Base interactions energy: -113.209 where: short stacking energy: -57.777 Base-Backbone interact. energy: -0.721 local terms energy: -73.024322 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -177.864874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.864874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.837333 (E_RNA) where: Base-Base interactions energy: -110.328 where: short stacking energy: -49.620 Base-Backbone interact. energy: -0.000 local terms energy: -68.552875 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -164.486941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.486941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.135811 (E_RNA) where: Base-Base interactions energy: -111.427 where: short stacking energy: -51.851 Base-Backbone interact. energy: 2.128 local terms energy: -62.115181 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -9.872 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -172.573579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.573579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.262054 (E_RNA) where: Base-Base interactions energy: -114.081 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.167 local terms energy: -59.131025 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -8.924 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -168.318163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.318163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.753596 (E_RNA) where: Base-Base interactions energy: -106.661 where: short stacking energy: -56.248 Base-Backbone interact. energy: -0.680 local terms energy: -64.635434 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -156.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.501597 (E_RNA) where: Base-Base interactions energy: -105.220 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.175 local terms energy: -57.946852 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -130.833282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.833282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.641829 (E_RNA) where: Base-Base interactions energy: -89.366 where: short stacking energy: -35.326 Base-Backbone interact. energy: -0.754 local terms energy: -56.995312 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 12.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -137.527343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.527343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.820178 (E_RNA) where: Base-Base interactions energy: -86.921 where: short stacking energy: -37.838 Base-Backbone interact. energy: -0.673 local terms energy: -56.693038 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -140.484247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.484247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.508294 (E_RNA) where: Base-Base interactions energy: -91.837 where: short stacking energy: -44.775 Base-Backbone interact. energy: -0.593 local terms energy: -54.328827 where: bonds (distance) C4'-P energy: -6.451 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -125.626611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.626611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.469352 (E_RNA) where: Base-Base interactions energy: -78.571 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.014 local terms energy: -51.884593 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -1.150 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -183.277193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.277193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.164896 (E_RNA) where: Base-Base interactions energy: -112.053 where: short stacking energy: -58.067 Base-Backbone interact. energy: -0.154 local terms energy: -72.957843 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -180.084054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.084054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.701664 (E_RNA) where: Base-Base interactions energy: -113.943 where: short stacking energy: -55.625 Base-Backbone interact. energy: -0.006 local terms energy: -68.752802 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -170.404007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.404007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.926088 (E_RNA) where: Base-Base interactions energy: -110.374 where: short stacking energy: -50.620 Base-Backbone interact. energy: -0.623 local terms energy: -62.085199 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -168.652236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.652236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.242530 (E_RNA) where: Base-Base interactions energy: -105.048 where: short stacking energy: -53.166 Base-Backbone interact. energy: -0.001 local terms energy: -65.193645 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 1.590 (S_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: 239 Temperature: 1.100000 Total energy: -168.001248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.001248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.907706 (E_RNA) where: Base-Base interactions energy: -111.790 where: short stacking energy: -48.933 Base-Backbone interact. energy: -0.404 local terms energy: -58.404005 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -10.106 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 1.906 (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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -146.706719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.706719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.645117 (E_RNA) where: Base-Base interactions energy: -103.940 where: short stacking energy: -41.636 Base-Backbone interact. energy: -0.040 local terms energy: -51.822679 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -9.645 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -146.276623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.276623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.912056 (E_RNA) where: Base-Base interactions energy: -91.374 where: short stacking energy: -42.212 Base-Backbone interact. energy: -0.002 local terms energy: -57.535638 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 2.635 (S_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: 239 Temperature: 1.250000 Total energy: -145.864085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.864085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.001564 (E_RNA) where: Base-Base interactions energy: -98.729 where: short stacking energy: -42.772 Base-Backbone interact. energy: 0.430 local terms energy: -53.090258 where: bonds (distance) C4'-P energy: -10.094 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -129.584540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.584540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.862376 (E_RNA) where: Base-Base interactions energy: -86.977 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.026 local terms energy: -53.289214 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -140.135732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.135732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.426160 (E_RNA) where: Base-Base interactions energy: -80.783 where: short stacking energy: -34.769 Base-Backbone interact. energy: -0.030 local terms energy: -63.612334 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -183.595622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.595622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.016292 (E_RNA) where: Base-Base interactions energy: -118.730 where: short stacking energy: -52.517 Base-Backbone interact. energy: -0.000 local terms energy: -67.285821 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -183.480368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.480368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.566418 (E_RNA) where: Base-Base interactions energy: -114.709 where: short stacking energy: -61.228 Base-Backbone interact. energy: -0.000 local terms energy: -71.097561 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -177.741847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.741847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.032293 (E_RNA) where: Base-Base interactions energy: -111.453 where: short stacking energy: -54.818 Base-Backbone interact. energy: -0.085 local terms energy: -68.494659 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -171.039652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.039652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.055084 (E_RNA) where: Base-Base interactions energy: -105.373 where: short stacking energy: -52.122 Base-Backbone interact. energy: -0.009 local terms energy: -69.660337 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -153.388633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.388633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.834666 (E_RNA) where: Base-Base interactions energy: -95.601 where: short stacking energy: -45.230 Base-Backbone interact. energy: -0.000 local terms energy: -62.826912 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -151.460719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.460719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.662257 (E_RNA) where: Base-Base interactions energy: -99.562 where: short stacking energy: -46.809 Base-Backbone interact. energy: -0.001 local terms energy: -57.045474 where: bonds (distance) C4'-P energy: -7.313 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -166.258308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.258308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.917161 (E_RNA) where: Base-Base interactions energy: -98.815 where: short stacking energy: -48.619 Base-Backbone interact. energy: -0.630 local terms energy: -68.754717 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -148.731333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.731333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.964911 (E_RNA) where: Base-Base interactions energy: -94.733 where: short stacking energy: -45.287 Base-Backbone interact. energy: -0.057 local terms energy: -58.183415 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 4.234 (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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -116.139269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.139269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.165460 (E_RNA) where: Base-Base interactions energy: -81.215 where: short stacking energy: -35.544 Base-Backbone interact. energy: 0.888 local terms energy: -46.704010 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -6.139 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 10.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -111.427649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.427649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.883041 (E_RNA) where: Base-Base interactions energy: -79.213 where: short stacking energy: -30.067 Base-Backbone interact. energy: -0.444 local terms energy: -40.226423 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -5.865 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -1.077 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -187.849946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.849946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.826175 (E_RNA) where: Base-Base interactions energy: -120.362 where: short stacking energy: -60.117 Base-Backbone interact. energy: -0.000 local terms energy: -72.231204 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -176.988491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.988491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.360389 (E_RNA) where: Base-Base interactions energy: -110.564 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.005 local terms energy: -68.791635 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -186.973051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.973051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.717332 (E_RNA) where: Base-Base interactions energy: -115.664 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.000 local terms energy: -73.545039 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -173.860895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.860895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479661 (E_RNA) where: Base-Base interactions energy: -109.563 where: short stacking energy: -50.989 Base-Backbone interact. energy: -0.019 local terms energy: -68.092681 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -168.185281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.185281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.536229 (E_RNA) where: Base-Base interactions energy: -102.544 where: short stacking energy: -51.450 Base-Backbone interact. energy: -0.001 local terms energy: -67.971082 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -9.722 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -143.795046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.795046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.847445 (E_RNA) where: Base-Base interactions energy: -87.136 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.088 local terms energy: -61.623221 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -140.102874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.102874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.838616 (E_RNA) where: Base-Base interactions energy: -91.903 where: short stacking energy: -34.022 Base-Backbone interact. energy: -0.725 local terms energy: -52.840097 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -9.549 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -134.630390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.630390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.000467 (E_RNA) where: Base-Base interactions energy: -87.739 where: short stacking energy: -42.297 Base-Backbone interact. energy: -0.001 local terms energy: -53.260824 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 6.370 (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: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -124.562340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.562340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.401306 (E_RNA) where: Base-Base interactions energy: -77.879 where: short stacking energy: -32.727 Base-Backbone interact. energy: -0.484 local terms energy: -56.214179 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 9.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -126.805125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.805125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.737780 (E_RNA) where: Base-Base interactions energy: -81.584 where: short stacking energy: -37.554 Base-Backbone interact. energy: -0.962 local terms energy: -54.563559 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -183.901422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.901422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.120403 (E_RNA) where: Base-Base interactions energy: -114.544 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.001 local terms energy: -71.574751 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -19.554 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: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -178.008176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.008176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.987016 (E_RNA) where: Base-Base interactions energy: -112.970 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.652 local terms energy: -66.364460 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -178.405439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.405439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.935773 (E_RNA) where: Base-Base interactions energy: -112.491 where: short stacking energy: -60.025 Base-Backbone interact. energy: -0.001 local terms energy: -68.138483 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -170.770305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.770305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.730103 (E_RNA) where: Base-Base interactions energy: -108.960 where: short stacking energy: -51.207 Base-Backbone interact. energy: -0.156 local terms energy: -63.642840 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -161.288699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.288699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.732742 (E_RNA) where: Base-Base interactions energy: -106.681 where: short stacking energy: -48.651 Base-Backbone interact. energy: -0.054 local terms energy: -59.282231 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -160.390583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.390583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.646335 (E_RNA) where: Base-Base interactions energy: -101.223 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.001 local terms energy: -62.741743 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 3.256 (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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -136.264556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.264556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.251297 (E_RNA) where: Base-Base interactions energy: -91.217 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.137 local terms energy: -53.910587 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -9.540 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -146.915556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.915556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.467345 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -46.767 Base-Backbone interact. energy: -0.031 local terms energy: -48.122498 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 3.552 (S_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: 242 Temperature: 1.300000 Total energy: -123.564110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.564110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.404964 (E_RNA) where: Base-Base interactions energy: -84.577 where: short stacking energy: -43.640 Base-Backbone interact. energy: -0.211 local terms energy: -46.617044 where: bonds (distance) C4'-P energy: -6.054 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 7.841 (S_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: 242 Temperature: 1.350000 Total energy: -115.558421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.558421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.361370 (E_RNA) where: Base-Base interactions energy: -76.235 where: short stacking energy: -32.961 Base-Backbone interact. energy: 0.001 local terms energy: -49.178734 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 9.803 (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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -182.982037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.982037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.830102 (E_RNA) where: Base-Base interactions energy: -115.346 where: short stacking energy: -60.083 Base-Backbone interact. energy: -0.000 local terms energy: -69.483994 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -19.116 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -183.918257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.918257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.422931 (E_RNA) where: Base-Base interactions energy: -113.724 where: short stacking energy: -59.221 Base-Backbone interact. energy: -0.000 local terms energy: -71.760667 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -181.594815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.594815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.077136 (E_RNA) where: Base-Base interactions energy: -113.867 where: short stacking energy: -57.150 Base-Backbone interact. energy: -0.000 local terms energy: -70.370930 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -158.583389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.583389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.490441 (E_RNA) where: Base-Base interactions energy: -99.701 where: short stacking energy: -48.380 Base-Backbone interact. energy: -0.006 local terms energy: -61.783661 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 2.907 (S_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: 243 Temperature: 1.100000 Total energy: -174.830899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.830899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.636835 (E_RNA) where: Base-Base interactions energy: -110.501 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.412 local terms energy: -64.723849 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -147.367091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.367091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.657816 (E_RNA) where: Base-Base interactions energy: -97.846 where: short stacking energy: -39.442 Base-Backbone interact. energy: -0.211 local terms energy: -55.671854 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -143.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.852332 (E_RNA) where: Base-Base interactions energy: -91.131 where: short stacking energy: -43.095 Base-Backbone interact. energy: -0.497 local terms energy: -58.163135 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -139.363082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.363082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.834233 (E_RNA) where: Base-Base interactions energy: -92.561 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.022 local terms energy: -55.538021 where: bonds (distance) C4'-P energy: -7.822 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -136.128593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.128593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.168417 (E_RNA) where: Base-Base interactions energy: -83.652 where: short stacking energy: -34.449 Base-Backbone interact. energy: -0.301 local terms energy: -60.215144 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 8.040 (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: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -113.722733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.722733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.346477 (E_RNA) where: Base-Base interactions energy: -71.839 where: short stacking energy: -27.751 Base-Backbone interact. energy: -1.062 local terms energy: -53.490410 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -9.684 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -188.323125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.323125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.342974 (E_RNA) where: Base-Base interactions energy: -119.319 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.293 local terms energy: -69.767088 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 1.020 (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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -177.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.255018 (E_RNA) where: Base-Base interactions energy: -113.250 where: short stacking energy: -55.317 Base-Backbone interact. energy: -0.000 local terms energy: -65.479665 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -159.845191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.845191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.543155 (E_RNA) where: Base-Base interactions energy: -114.166 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.155 local terms energy: -53.221755 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -172.888396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.888396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.100849 (E_RNA) where: Base-Base interactions energy: -108.549 where: short stacking energy: -54.289 Base-Backbone interact. energy: -0.000 local terms energy: -66.175970 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -154.872490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.872490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.757827 (E_RNA) where: Base-Base interactions energy: -105.877 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.224 local terms energy: -54.656390 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 5.885 (S_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: 244 Temperature: 1.150000 Total energy: -159.355398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.355398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.615942 (E_RNA) where: Base-Base interactions energy: -100.934 where: short stacking energy: -49.653 Base-Backbone interact. energy: -0.060 local terms energy: -59.621915 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -9.239 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 1.261 (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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -142.156426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.156426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.686769 (E_RNA) where: Base-Base interactions energy: -94.867 where: short stacking energy: -41.639 Base-Backbone interact. energy: -0.270 local terms energy: -53.914751 where: bonds (distance) C4'-P energy: -5.565 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -137.874484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.874484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.570208 (E_RNA) where: Base-Base interactions energy: -81.437 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.002 local terms energy: -61.130475 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -12.578 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -134.854491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.854491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.689531 (E_RNA) where: Base-Base interactions energy: -85.284 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.001 local terms energy: -56.551221 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -110.347904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.347904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.602260 (E_RNA) where: Base-Base interactions energy: -77.848 where: short stacking energy: -28.703 Base-Backbone interact. energy: -0.208 local terms energy: -45.149444 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -5.109 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -187.304116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.304116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.774706 (E_RNA) where: Base-Base interactions energy: -120.945 where: short stacking energy: -55.010 Base-Backbone interact. energy: -0.574 local terms energy: -67.684694 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 1.471 (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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -178.736245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.736245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.948937 (E_RNA) where: Base-Base interactions energy: -113.655 where: short stacking energy: -56.074 Base-Backbone interact. energy: -0.036 local terms energy: -67.257883 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 2.213 (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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -176.908783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.908783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.675405 (E_RNA) where: Base-Base interactions energy: -121.435 where: short stacking energy: -50.422 Base-Backbone interact. energy: -0.651 local terms energy: -62.589518 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -12.986 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: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -165.010388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.010388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.189830 (E_RNA) where: Base-Base interactions energy: -119.537 where: short stacking energy: -40.658 Base-Backbone interact. energy: -0.313 local terms energy: -51.339327 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -160.944515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.944515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.072391 (E_RNA) where: Base-Base interactions energy: -98.056 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.476 local terms energy: -67.543520 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -153.564054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.564054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.485478 (E_RNA) where: Base-Base interactions energy: -105.110 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.922 local terms energy: -53.723767 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -7.855 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 5.921 (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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -136.151681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.151681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.452349 (E_RNA) where: Base-Base interactions energy: -93.979 where: short stacking energy: -39.370 Base-Backbone interact. energy: -0.292 local terms energy: -46.990358 where: bonds (distance) C4'-P energy: -5.860 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 4.301 (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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -136.242185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.242185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.512205 (E_RNA) where: Base-Base interactions energy: -83.281 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.159 local terms energy: -58.881554 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -8.468 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -134.303177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.303177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.960385 (E_RNA) where: Base-Base interactions energy: -86.587 where: short stacking energy: -34.027 Base-Backbone interact. energy: -0.238 local terms energy: -54.286764 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -118.130616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.130616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.365256 (E_RNA) where: Base-Base interactions energy: -79.541 where: short stacking energy: -29.936 Base-Backbone interact. energy: -0.035 local terms energy: -48.789207 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 10.235 (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: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -182.941905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.941905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.069346 (E_RNA) where: Base-Base interactions energy: -114.263 where: short stacking energy: -59.061 Base-Backbone interact. energy: -0.176 local terms energy: -70.207569 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -176.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.182063 (E_RNA) where: Base-Base interactions energy: -111.333 where: short stacking energy: -54.648 Base-Backbone interact. energy: -0.069 local terms energy: -68.779413 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 3.415 (S_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: 1.000000 Total energy: -164.888562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.888562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.705873 (E_RNA) where: Base-Base interactions energy: -114.193 where: short stacking energy: -38.446 Base-Backbone interact. energy: -0.274 local terms energy: -55.238854 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 4.817 (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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -160.554761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.554761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.721469 (E_RNA) where: Base-Base interactions energy: -114.957 where: short stacking energy: -48.717 Base-Backbone interact. energy: 0.175 local terms energy: -53.940000 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 8.167 (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: 246 Temperature: 1.100000 Total energy: -168.996498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.996498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.885911 (E_RNA) where: Base-Base interactions energy: -100.511 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.002 local terms energy: -71.916352 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -168.928593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.928593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.965511 (E_RNA) where: Base-Base interactions energy: -101.950 where: short stacking energy: -54.886 Base-Backbone interact. energy: -0.750 local terms energy: -69.265477 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 3.037 (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: 246 Temperature: 1.200000 Total energy: -149.001784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.001784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.884341 (E_RNA) where: Base-Base interactions energy: -92.547 where: short stacking energy: -47.076 Base-Backbone interact. energy: -0.000 local terms energy: -59.545565 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -129.745746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.745746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.218511 (E_RNA) where: Base-Base interactions energy: -85.773 where: short stacking energy: -28.168 Base-Backbone interact. energy: -0.069 local terms energy: -51.688787 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -7.118 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -102.636734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.636734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.491906 (E_RNA) where: Base-Base interactions energy: -66.326 where: short stacking energy: -23.839 Base-Backbone interact. energy: -0.027 local terms energy: -47.139027 where: bonds (distance) C4'-P energy: -5.984 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 10.855 (S_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: 246 Temperature: 1.350000 Total energy: -138.655276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.655276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.907628 (E_RNA) where: Base-Base interactions energy: -87.924 where: short stacking energy: -37.029 Base-Backbone interact. energy: -0.063 local terms energy: -58.623576 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -182.055648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.055648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.882595 (E_RNA) where: Base-Base interactions energy: -117.402 where: short stacking energy: -60.817 Base-Backbone interact. energy: -0.008 local terms energy: -67.871751 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -174.994590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.994590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.984924 (E_RNA) where: Base-Base interactions energy: -109.204 where: short stacking energy: -55.918 Base-Backbone interact. energy: -0.015 local terms energy: -67.131107 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -169.872166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.872166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.878314 (E_RNA) where: Base-Base interactions energy: -118.586 where: short stacking energy: -42.502 Base-Backbone interact. energy: -1.406 local terms energy: -54.885716 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -163.109653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.109653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.448914 (E_RNA) where: Base-Base interactions energy: -106.621 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.001 local terms energy: -60.826349 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -17.752 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -144.689358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.689358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.695883 (E_RNA) where: Base-Base interactions energy: -104.114 where: short stacking energy: -44.822 Base-Backbone interact. energy: 1.203 local terms energy: -53.785307 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -164.401295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.401295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.162470 (E_RNA) where: Base-Base interactions energy: -106.264 where: short stacking energy: -42.945 Base-Backbone interact. energy: -0.042 local terms energy: -62.576743 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -164.977830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.977830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.458071 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.004 local terms energy: -54.431318 where: bonds (distance) C4'-P energy: -5.719 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -16.806 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -141.173180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.173180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.144789 (E_RNA) where: Base-Base interactions energy: -95.545 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.071 local terms energy: -57.443984 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.915 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -114.430361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.430361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.969312 (E_RNA) where: Base-Base interactions energy: -68.893 where: short stacking energy: -31.712 Base-Backbone interact. energy: 1.157 local terms energy: -52.233205 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -7.295 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: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -119.586596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.586596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.245270 (E_RNA) where: Base-Base interactions energy: -80.755 where: short stacking energy: -31.020 Base-Backbone interact. energy: 1.183 local terms energy: -46.712302 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -184.169519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.169519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.646462 (E_RNA) where: Base-Base interactions energy: -117.323 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.610 local terms energy: -68.597791 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -181.366320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.366320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.682225 (E_RNA) where: Base-Base interactions energy: -113.505 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.001 local terms energy: -69.176327 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 1.316 (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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -175.382191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.382191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.898251 (E_RNA) where: Base-Base interactions energy: -110.921 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.002 local terms energy: -66.043610 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 1.516 (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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -166.722003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.722003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.580564 (E_RNA) where: Base-Base interactions energy: -116.526 where: short stacking energy: -38.765 Base-Backbone interact. energy: -0.567 local terms energy: -57.607839 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 7.859 (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: 248 Temperature: 1.100000 Total energy: -153.781134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.781134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.797696 (E_RNA) where: Base-Base interactions energy: -93.329 where: short stacking energy: -41.740 Base-Backbone interact. energy: -0.000 local terms energy: -63.562457 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -158.923152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.923152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.429144 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -37.675 Base-Backbone interact. energy: -0.007 local terms energy: -60.994424 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -13.788 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -144.989217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.989217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.100645 (E_RNA) where: Base-Base interactions energy: -91.831 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.235 local terms energy: -60.888990 where: bonds (distance) C4'-P energy: -8.643 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -146.435160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.435160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.384683 (E_RNA) where: Base-Base interactions energy: -94.436 where: short stacking energy: -47.049 Base-Backbone interact. energy: -0.149 local terms energy: -58.776169 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -9.623 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -129.831102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.831102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.717896 (E_RNA) where: Base-Base interactions energy: -81.133 where: short stacking energy: -28.989 Base-Backbone interact. energy: 0.040 local terms energy: -53.802709 where: bonds (distance) C4'-P energy: -8.628 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 4.887 (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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -123.498677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.498677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.375574 (E_RNA) where: Base-Base interactions energy: -78.605 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.158 local terms energy: -50.786059 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -187.522326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.522326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.763073 (E_RNA) where: Base-Base interactions energy: -119.420 where: short stacking energy: -58.025 Base-Backbone interact. energy: -0.630 local terms energy: -68.713605 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -181.818642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.818642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.454928 (E_RNA) where: Base-Base interactions energy: -111.274 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.003 local terms energy: -72.178594 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -19.986 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -177.214489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.214489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.508954 (E_RNA) where: Base-Base interactions energy: -109.712 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.005 local terms energy: -69.501018 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -163.627698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.627698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.753445 (E_RNA) where: Base-Base interactions energy: -112.305 where: short stacking energy: -42.910 Base-Backbone interact. energy: -0.012 local terms energy: -55.436341 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -158.812093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.812093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.851440 (E_RNA) where: Base-Base interactions energy: -102.987 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.001 local terms energy: -58.482948 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -159.836795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.836795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.584046 (E_RNA) where: Base-Base interactions energy: -99.572 where: short stacking energy: -48.870 Base-Backbone interact. energy: -0.108 local terms energy: -64.121709 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 3.747 (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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -120.656210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.656210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.702597 (E_RNA) where: Base-Base interactions energy: -73.735 where: short stacking energy: -35.986 Base-Backbone interact. energy: -0.207 local terms energy: -51.459094 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -141.051361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.051361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.550437 (E_RNA) where: Base-Base interactions energy: -92.102 where: short stacking energy: -38.888 Base-Backbone interact. energy: -0.015 local terms energy: -57.366118 where: bonds (distance) C4'-P energy: -7.491 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -107.003963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.003963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.385473 (E_RNA) where: Base-Base interactions energy: -68.388 where: short stacking energy: -34.400 Base-Backbone interact. energy: -0.370 local terms energy: -49.627307 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 11.382 (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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -113.102501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.102501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.320069 (E_RNA) where: Base-Base interactions energy: -74.241 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.168 local terms energy: -43.896390 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -5.120 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -186.484157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.484157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.163053 (E_RNA) where: Base-Base interactions energy: -120.129 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.000 local terms energy: -71.592129 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -173.917783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.917783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.326100 (E_RNA) where: Base-Base interactions energy: -112.147 where: short stacking energy: -52.112 Base-Backbone interact. energy: -0.001 local terms energy: -65.667547 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -176.972924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.972924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.262052 (E_RNA) where: Base-Base interactions energy: -111.174 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.583 local terms energy: -69.860885 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -153.198253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.198253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.138980 (E_RNA) where: Base-Base interactions energy: -101.500 where: short stacking energy: -47.130 Base-Backbone interact. energy: -0.292 local terms energy: -57.679611 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 5.941 (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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -147.043171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.043171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.600432 (E_RNA) where: Base-Base interactions energy: -93.668 where: short stacking energy: -41.171 Base-Backbone interact. energy: -0.920 local terms energy: -57.349807 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -157.975724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.975724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.675051 (E_RNA) where: Base-Base interactions energy: -101.533 where: short stacking energy: -48.605 Base-Backbone interact. energy: 0.287 local terms energy: -63.718107 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -151.614468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.614468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.994489 (E_RNA) where: Base-Base interactions energy: -101.837 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.034 local terms energy: -55.846501 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -117.686740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.686740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.697265 (E_RNA) where: Base-Base interactions energy: -87.068 where: short stacking energy: -32.656 Base-Backbone interact. energy: -0.461 local terms energy: -40.530812 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -5.188 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -131.323982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.323982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.816856 (E_RNA) where: Base-Base interactions energy: -83.044 where: short stacking energy: -41.667 Base-Backbone interact. energy: 0.354 local terms energy: -56.143686 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -113.934516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.934516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.897387 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.211 local terms energy: -49.348599 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -184.853592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.853592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.997482 (E_RNA) where: Base-Base interactions energy: -113.414 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.003 local terms energy: -73.580586 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -174.818298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.818298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.839347 (E_RNA) where: Base-Base interactions energy: -102.366 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.000 local terms energy: -75.242908 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -172.372973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.372973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.269014 (E_RNA) where: Base-Base interactions energy: -103.346 where: short stacking energy: -58.928 Base-Backbone interact. energy: -0.002 local terms energy: -70.920890 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 1.896 (S_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: 251 Temperature: 1.050000 Total energy: -152.108762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.108762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.659503 (E_RNA) where: Base-Base interactions energy: -92.393 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.078 local terms energy: -63.932335 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 3.551 (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: 251 Temperature: 1.100000 Total energy: -145.888776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.888776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.172894 (E_RNA) where: Base-Base interactions energy: -89.725 where: short stacking energy: -30.174 Base-Backbone interact. energy: 0.937 local terms energy: -63.384717 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -159.625263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.625263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.465920 (E_RNA) where: Base-Base interactions energy: -98.709 where: short stacking energy: -48.327 Base-Backbone interact. energy: -0.001 local terms energy: -64.539274 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -144.172098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.172098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.097188 (E_RNA) where: Base-Base interactions energy: -95.216 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.406 local terms energy: -52.475312 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -6.070 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 3.925 (S_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: 251 Temperature: 1.250000 Total energy: -148.527501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.527501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.543591 (E_RNA) where: Base-Base interactions energy: -91.324 where: short stacking energy: -44.052 Base-Backbone interact. energy: -0.012 local terms energy: -60.860268 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -144.561760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.561760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.384571 (E_RNA) where: Base-Base interactions energy: -89.365 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.000 local terms energy: -57.019621 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -122.705854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.705854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.401385 (E_RNA) where: Base-Base interactions energy: -77.389 where: short stacking energy: -37.035 Base-Backbone interact. energy: -0.482 local terms energy: -52.530854 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 7.696 (S_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: 252 Temperature: 0.900000 Total energy: -189.013351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.013351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.810463 (E_RNA) where: Base-Base interactions energy: -120.892 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.295 local terms energy: -69.622966 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -177.099841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.099841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.321780 (E_RNA) where: Base-Base interactions energy: -114.092 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.277 local terms energy: -67.284365 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -176.657321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.657321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.795029 (E_RNA) where: Base-Base interactions energy: -111.928 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.004 local terms energy: -65.862842 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -174.520911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.520911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.206480 (E_RNA) where: Base-Base interactions energy: -107.501 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.015 local terms energy: -68.690587 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 1.686 (S_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: 252 Temperature: 1.100000 Total energy: -157.634130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.634130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.253808 (E_RNA) where: Base-Base interactions energy: -103.588 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.025 local terms energy: -60.640370 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -10.521 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -163.514725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.514725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.685754 (E_RNA) where: Base-Base interactions energy: -110.465 where: short stacking energy: -53.605 Base-Backbone interact. energy: -0.001 local terms energy: -58.267010 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -6.086 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -156.652074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.652074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.294364 (E_RNA) where: Base-Base interactions energy: -102.037 where: short stacking energy: -51.875 Base-Backbone interact. energy: -0.255 local terms energy: -57.481677 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 2.642 (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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -151.387307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.387307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.609967 (E_RNA) where: Base-Base interactions energy: -96.474 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.000 local terms energy: -58.135295 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 3.223 (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: 252 Temperature: 1.300000 Total energy: -130.018344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.018344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.279874 (E_RNA) where: Base-Base interactions energy: -83.980 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.158 local terms energy: -54.141613 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -11.902 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -135.122097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.122097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.362439 (E_RNA) where: Base-Base interactions energy: -83.656 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.060 local terms energy: -58.612200 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 6.240 (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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -185.280886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.280886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.553101 (E_RNA) where: Base-Base interactions energy: -119.356 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.001 local terms energy: -68.196554 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -174.653005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.653005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.124015 (E_RNA) where: Base-Base interactions energy: -110.921 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.501 local terms energy: -65.872903 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 2.471 (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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -170.589832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.589832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.449510 (E_RNA) where: Base-Base interactions energy: -116.358 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.007 local terms energy: -60.084510 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -150.046648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.046648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.285912 (E_RNA) where: Base-Base interactions energy: -88.760 where: short stacking energy: -45.370 Base-Backbone interact. energy: -0.569 local terms energy: -67.407086 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -158.169391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.169391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.171764 (E_RNA) where: Base-Base interactions energy: -102.711 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.983 local terms energy: -58.477152 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 4.002 (S_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: 253 Temperature: 1.150000 Total energy: -146.553493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.553493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.538036 (E_RNA) where: Base-Base interactions energy: -96.190 where: short stacking energy: -46.388 Base-Backbone interact. energy: -0.000 local terms energy: -54.552737 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -159.170251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.170251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829007 (E_RNA) where: Base-Base interactions energy: -103.213 where: short stacking energy: -47.062 Base-Backbone interact. energy: -0.072 local terms energy: -60.544292 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 4.659 (S_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: 253 Temperature: 1.250000 Total energy: -139.107059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.107059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.075935 (E_RNA) where: Base-Base interactions energy: -95.706 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.680 local terms energy: -48.502874 where: bonds (distance) C4'-P energy: -8.721 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -2.954 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -118.588855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.588855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.861306 (E_RNA) where: Base-Base interactions energy: -81.090 where: short stacking energy: -30.006 Base-Backbone interact. energy: 0.618 local terms energy: -49.388748 where: bonds (distance) C4'-P energy: -7.102 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 11.272 (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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -134.860849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.860849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.252374 (E_RNA) where: Base-Base interactions energy: -95.246 where: short stacking energy: -44.994 Base-Backbone interact. energy: -0.002 local terms energy: -42.038449 where: bonds (distance) C4'-P energy: -6.568 bonds (distance) P-C4' energy: -4.952 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -181.108181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.108181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.770293 (E_RNA) where: Base-Base interactions energy: -114.022 where: short stacking energy: -58.829 Base-Backbone interact. energy: -0.148 local terms energy: -68.600374 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -177.199700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.199700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.501202 (E_RNA) where: Base-Base interactions energy: -112.612 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.293 local terms energy: -68.410210 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -178.945985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.945985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.021975 (E_RNA) where: Base-Base interactions energy: -115.541 where: short stacking energy: -59.072 Base-Backbone interact. energy: -0.587 local terms energy: -66.792477 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -168.161847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.161847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.661923 (E_RNA) where: Base-Base interactions energy: -111.972 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.000 local terms energy: -60.922094 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -163.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.206740 (E_RNA) where: Base-Base interactions energy: -106.420 where: short stacking energy: -45.965 Base-Backbone interact. energy: 0.708 local terms energy: -60.152407 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -142.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.596695 (E_RNA) where: Base-Base interactions energy: -88.529 where: short stacking energy: -48.060 Base-Backbone interact. energy: 1.093 local terms energy: -59.160693 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -7.807 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 4.287 (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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -160.436032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.436032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.195002 (E_RNA) where: Base-Base interactions energy: -97.489 where: short stacking energy: -44.916 Base-Backbone interact. energy: -0.000 local terms energy: -66.012185 where: bonds (distance) C4'-P energy: -7.441 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -139.013105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.013105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.632525 (E_RNA) where: Base-Base interactions energy: -95.284 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.124 local terms energy: -50.596596 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -6.777 flat angles C4'-P-C4' energy: -7.783 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -144.162176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.162176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.564976 (E_RNA) where: Base-Base interactions energy: -85.595 where: short stacking energy: -38.842 Base-Backbone interact. energy: -0.001 local terms energy: -62.578551 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -9.843 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -108.948464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.948464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.221535 (E_RNA) where: Base-Base interactions energy: -71.723 where: short stacking energy: -34.548 Base-Backbone interact. energy: 0.606 local terms energy: -48.237968 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -181.130145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.130145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.339546 (E_RNA) where: Base-Base interactions energy: -117.242 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.413 local terms energy: -66.259618 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -187.062596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.062596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.241170 (E_RNA) where: Base-Base interactions energy: -117.208 where: short stacking energy: -61.033 Base-Backbone interact. energy: -0.168 local terms energy: -71.864670 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 2.179 (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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -174.672945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.672945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.759215 (E_RNA) where: Base-Base interactions energy: -112.573 where: short stacking energy: -51.490 Base-Backbone interact. energy: -0.368 local terms energy: -62.817922 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -163.408958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.408958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.476287 (E_RNA) where: Base-Base interactions energy: -102.766 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.011 local terms energy: -63.384262 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -149.045159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.045159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.013421 (E_RNA) where: Base-Base interactions energy: -88.606 where: short stacking energy: -42.594 Base-Backbone interact. energy: -0.056 local terms energy: -64.350877 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 3.968 (S_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: 255 Temperature: 1.150000 Total energy: -141.466079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.466079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.617493 (E_RNA) where: Base-Base interactions energy: -91.797 where: short stacking energy: -38.471 Base-Backbone interact. energy: -0.101 local terms energy: -53.791009 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -10.371 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -138.883554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.883554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.903621 (E_RNA) where: Base-Base interactions energy: -88.224 where: short stacking energy: -39.912 Base-Backbone interact. energy: -0.091 local terms energy: -58.589221 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 8.020 (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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -141.447067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.447067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.734101 (E_RNA) where: Base-Base interactions energy: -82.531 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.160 local terms energy: -65.043683 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 6.287 (S_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: 1.300000 Total energy: -146.379612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.379612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.125504 (E_RNA) where: Base-Base interactions energy: -96.511 where: short stacking energy: -40.301 Base-Backbone interact. energy: -0.009 local terms energy: -56.123207 where: bonds (distance) C4'-P energy: -5.637 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -107.244888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.244888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.890393 (E_RNA) where: Base-Base interactions energy: -70.927 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.092 local terms energy: -49.870894 where: bonds (distance) C4'-P energy: -6.622 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 13.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -186.433224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.433224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.073529 (E_RNA) where: Base-Base interactions energy: -120.647 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.001 local terms energy: -68.342826 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -181.422262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.422262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.548575 (E_RNA) where: Base-Base interactions energy: -119.515 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.009 local terms energy: -66.182514 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -162.562963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.562963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.479335 (E_RNA) where: Base-Base interactions energy: -105.668 where: short stacking energy: -48.981 Base-Backbone interact. energy: -0.125 local terms energy: -62.137256 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 4.916 (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: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -175.448383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.723241 (E_RNA) where: Base-Base interactions energy: -111.509 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.001 local terms energy: -65.619021 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -170.323248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.323248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.525911 (E_RNA) where: Base-Base interactions energy: -108.891 where: short stacking energy: -50.038 Base-Backbone interact. energy: -0.789 local terms energy: -63.845835 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -11.083 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -17.750 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -138.861594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.955903 (E_RNA) where: Base-Base interactions energy: -86.912 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.003 local terms energy: -58.040975 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -15.096 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -132.583779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.583779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.561444 (E_RNA) where: Base-Base interactions energy: -91.165 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.070 local terms energy: -51.543577 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -143.892623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.892623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.042335 (E_RNA) where: Base-Base interactions energy: -98.543 where: short stacking energy: -52.117 Base-Backbone interact. energy: -0.000 local terms energy: -49.160436 where: bonds (distance) C4'-P energy: -2.760 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -1.357 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -122.736449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.736449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.183146 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.000 local terms energy: -52.192919 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -15.028 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -120.614123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.614123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.951260 (E_RNA) where: Base-Base interactions energy: -81.288 where: short stacking energy: -36.426 Base-Backbone interact. energy: -0.028 local terms energy: -49.899489 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -179.229234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.229234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.608171 (E_RNA) where: Base-Base interactions energy: -117.897 where: short stacking energy: -52.050 Base-Backbone interact. energy: -0.001 local terms energy: -64.789933 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 3.379 (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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -177.317674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.317674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.049948 (E_RNA) where: Base-Base interactions energy: -114.256 where: short stacking energy: -54.338 Base-Backbone interact. energy: -0.001 local terms energy: -64.918345 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 1.732 (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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -177.607150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.607150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.675603 (E_RNA) where: Base-Base interactions energy: -117.873 where: short stacking energy: -60.872 Base-Backbone interact. energy: -0.620 local terms energy: -60.877541 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -149.824030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.824030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.751472 (E_RNA) where: Base-Base interactions energy: -98.955 where: short stacking energy: -42.497 Base-Backbone interact. energy: -0.006 local terms energy: -56.687706 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -145.215012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.215012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.078648 (E_RNA) where: Base-Base interactions energy: -89.079 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.006 local terms energy: -60.768286 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -140.696025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.696025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.570221 (E_RNA) where: Base-Base interactions energy: -88.801 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.070 local terms energy: -57.897071 where: bonds (distance) C4'-P energy: -9.143 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -145.924994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.924994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.277189 (E_RNA) where: Base-Base interactions energy: -95.871 where: short stacking energy: -43.960 Base-Backbone interact. energy: -0.009 local terms energy: -60.528736 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 10.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -143.026916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.026916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.791262 (E_RNA) where: Base-Base interactions energy: -87.656 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.086 local terms energy: -61.048567 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -16.415 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -138.051969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.051969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.425920 (E_RNA) where: Base-Base interactions energy: -90.487 where: short stacking energy: -35.453 Base-Backbone interact. energy: -0.757 local terms energy: -52.261555 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -7.155 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -120.789850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.789850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.926151 (E_RNA) where: Base-Base interactions energy: -88.048 where: short stacking energy: -36.743 Base-Backbone interact. energy: -0.483 local terms energy: -42.070972 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -7.211 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -1.630 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -182.304610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.304610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.244198 (E_RNA) where: Base-Base interactions energy: -114.415 where: short stacking energy: -56.768 Base-Backbone interact. energy: -0.165 local terms energy: -70.519696 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -181.040216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.040216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.534842 (E_RNA) where: Base-Base interactions energy: -108.328 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.591 local terms energy: -75.631265 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -176.701619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.701619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.178920 (E_RNA) where: Base-Base interactions energy: -115.410 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.004 local terms energy: -63.980841 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 2.477 (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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -171.327504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.327504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.634213 (E_RNA) where: Base-Base interactions energy: -117.507 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.001 local terms energy: -57.933458 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -152.567107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.567107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.581615 (E_RNA) where: Base-Base interactions energy: -95.827 where: short stacking energy: -40.163 Base-Backbone interact. energy: -0.001 local terms energy: -58.754078 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 2.015 (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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -150.521353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.521353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.443284 (E_RNA) where: Base-Base interactions energy: -96.428 where: short stacking energy: -43.563 Base-Backbone interact. energy: -0.277 local terms energy: -64.191718 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -138.335993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.335993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.851670 (E_RNA) where: Base-Base interactions energy: -84.769 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.164 local terms energy: -59.918572 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -148.309102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.309102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.757682 (E_RNA) where: Base-Base interactions energy: -98.552 where: short stacking energy: -42.171 Base-Backbone interact. energy: -1.024 local terms energy: -57.122365 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -123.252675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.252675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.650574 (E_RNA) where: Base-Base interactions energy: -72.186 where: short stacking energy: -30.806 Base-Backbone interact. energy: -0.145 local terms energy: -55.338402 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -126.320405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.320405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.534875 (E_RNA) where: Base-Base interactions energy: -73.735 where: short stacking energy: -33.958 Base-Backbone interact. energy: -0.001 local terms energy: -60.140904 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -187.103606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.103606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.155182 (E_RNA) where: Base-Base interactions energy: -123.863 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.786 local terms energy: -65.647959 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -175.418644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.418644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.328574 (E_RNA) where: Base-Base interactions energy: -110.451 where: short stacking energy: -53.101 Base-Backbone interact. energy: -0.001 local terms energy: -65.876675 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.910 (S_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: 259 Temperature: 1.000000 Total energy: -162.805948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.805948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.225447 (E_RNA) where: Base-Base interactions energy: -105.366 where: short stacking energy: -50.396 Base-Backbone interact. energy: -1.501 local terms energy: -62.023183 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -171.829385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.829385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.965588 (E_RNA) where: Base-Base interactions energy: -105.017 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.006 local terms energy: -70.936497 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -140.843244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.843244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.466118 (E_RNA) where: Base-Base interactions energy: -82.890 where: short stacking energy: -36.000 Base-Backbone interact. energy: 0.823 local terms energy: -61.399438 where: bonds (distance) C4'-P energy: -8.505 bonds (distance) P-C4' energy: -10.735 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -16.139 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -162.717695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.717695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.748000 (E_RNA) where: Base-Base interactions energy: -106.876 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.007 local terms energy: -58.696255 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -144.238626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.238626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.656046 (E_RNA) where: Base-Base interactions energy: -88.614 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.000 local terms energy: -62.041380 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -17.328 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -151.874140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.874140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.582159 (E_RNA) where: Base-Base interactions energy: -100.414 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.388 local terms energy: -57.926713 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 6.708 (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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -140.232705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.232705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.615836 (E_RNA) where: Base-Base interactions energy: -91.913 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.012 local terms energy: -54.691154 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -15.730 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -126.426629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.426629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.840329 (E_RNA) where: Base-Base interactions energy: -82.180 where: short stacking energy: -39.103 Base-Backbone interact. energy: -0.932 local terms energy: -51.727955 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -8.324 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -190.449261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.449261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.262116 (E_RNA) where: Base-Base interactions energy: -119.470 where: short stacking energy: -59.920 Base-Backbone interact. energy: -0.000 local terms energy: -74.276517 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -181.533246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.533246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.860069 (E_RNA) where: Base-Base interactions energy: -115.073 where: short stacking energy: -55.220 Base-Backbone interact. energy: -0.156 local terms energy: -69.099758 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -173.927333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.194247 (E_RNA) where: Base-Base interactions energy: -118.553 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.004 local terms energy: -57.294830 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -159.673692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.673692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.278321 (E_RNA) where: Base-Base interactions energy: -106.924 where: short stacking energy: -50.170 Base-Backbone interact. energy: -0.327 local terms energy: -56.645186 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -159.315882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.315882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.301135 (E_RNA) where: Base-Base interactions energy: -98.885 where: short stacking energy: -45.790 Base-Backbone interact. energy: -0.001 local terms energy: -63.331585 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -163.249968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.249968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.270588 (E_RNA) where: Base-Base interactions energy: -107.528 where: short stacking energy: -49.943 Base-Backbone interact. energy: -0.613 local terms energy: -58.467320 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 3.021 (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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -159.295218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.295218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.628982 (E_RNA) where: Base-Base interactions energy: -106.296 where: short stacking energy: -46.835 Base-Backbone interact. energy: -0.928 local terms energy: -57.964511 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 5.334 (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: 260 Temperature: 1.250000 Total energy: -124.063153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.063153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.799715 (E_RNA) where: Base-Base interactions energy: -84.414 where: short stacking energy: -40.580 Base-Backbone interact. energy: -0.229 local terms energy: -47.428269 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -10.044 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 5.737 (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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -137.869799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.869799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.972379 (E_RNA) where: Base-Base interactions energy: -86.035 where: short stacking energy: -41.201 Base-Backbone interact. energy: -0.006 local terms energy: -55.430453 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 3.103 (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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -129.033001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.033001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.800282 (E_RNA) where: Base-Base interactions energy: -85.207 where: short stacking energy: -43.963 Base-Backbone interact. energy: -0.294 local terms energy: -51.299397 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -6.944 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -14.437 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -181.859028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.859028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.589891 (E_RNA) where: Base-Base interactions energy: -121.035 where: short stacking energy: -54.436 Base-Backbone interact. energy: -1.969 local terms energy: -64.810839 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 5.731 (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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -183.550734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.550734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.805990 (E_RNA) where: Base-Base interactions energy: -115.035 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.414 local terms energy: -69.554813 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -170.730047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.730047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.081829 (E_RNA) where: Base-Base interactions energy: -107.745 where: short stacking energy: -49.533 Base-Backbone interact. energy: -0.031 local terms energy: -67.306668 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 4.352 (S_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: 261 Temperature: 1.050000 Total energy: -174.118154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.118154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.298696 (E_RNA) where: Base-Base interactions energy: -114.794 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.001 local terms energy: -61.236780 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -173.473480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.473480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.649492 (E_RNA) where: Base-Base interactions energy: -111.587 where: short stacking energy: -51.127 Base-Backbone interact. energy: -0.388 local terms energy: -66.674986 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -16.867 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -164.971384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.971384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.717401 (E_RNA) where: Base-Base interactions energy: -107.359 where: short stacking energy: -54.295 Base-Backbone interact. energy: -0.196 local terms energy: -60.162722 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 2.746 (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: 261 Temperature: 1.200000 Total energy: -137.922499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.922499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.194745 (E_RNA) where: Base-Base interactions energy: -81.534 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.010 local terms energy: -60.382307 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -3.013 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -127.490361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.490361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.686989 (E_RNA) where: Base-Base interactions energy: -76.026 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.132 local terms energy: -57.528331 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 6.197 (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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -122.575703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.575703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.487760 (E_RNA) where: Base-Base interactions energy: -87.190 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.333 local terms energy: -46.964549 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 11.912 (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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -117.823316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.823316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.217972 (E_RNA) where: Base-Base interactions energy: -79.843 where: short stacking energy: -28.820 Base-Backbone interact. energy: -0.822 local terms energy: -45.552705 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -9.927 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -187.106189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.106189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.320718 (E_RNA) where: Base-Base interactions energy: -113.067 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.000 local terms energy: -75.635934 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -175.870685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.870685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.735631 (E_RNA) where: Base-Base interactions energy: -116.608 where: short stacking energy: -50.432 Base-Backbone interact. energy: -0.499 local terms energy: -64.215030 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -182.484010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.484010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.135419 (E_RNA) where: Base-Base interactions energy: -112.789 where: short stacking energy: -52.963 Base-Backbone interact. energy: -0.626 local terms energy: -69.720054 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -163.909583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.909583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.669673 (E_RNA) where: Base-Base interactions energy: -116.013 where: short stacking energy: -48.532 Base-Backbone interact. energy: -0.181 local terms energy: -56.633495 where: bonds (distance) C4'-P energy: -8.186 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -161.426161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.426161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.053763 (E_RNA) where: Base-Base interactions energy: -110.061 where: short stacking energy: -53.838 Base-Backbone interact. energy: -0.290 local terms energy: -57.357009 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -9.506 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -142.637635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.637635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.187726 (E_RNA) where: Base-Base interactions energy: -95.241 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.002 local terms energy: -61.354266 where: bonds (distance) C4'-P energy: -5.144 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -158.822210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.822210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.045760 (E_RNA) where: Base-Base interactions energy: -99.112 where: short stacking energy: -45.192 Base-Backbone interact. energy: -0.000 local terms energy: -62.348205 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -120.873068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.873068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.021375 (E_RNA) where: Base-Base interactions energy: -79.009 where: short stacking energy: -31.037 Base-Backbone interact. energy: -2.157 local terms energy: -49.207665 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 9.148 (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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -119.936487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.936487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.815398 (E_RNA) where: Base-Base interactions energy: -81.407 where: short stacking energy: -33.464 Base-Backbone interact. energy: -0.108 local terms energy: -46.301194 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -9.219 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -11.786 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -114.080493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.080493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.734749 (E_RNA) where: Base-Base interactions energy: -73.823 where: short stacking energy: -31.964 Base-Backbone interact. energy: -0.006 local terms energy: -49.929866 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -187.515509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.515509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.001214 (E_RNA) where: Base-Base interactions energy: -117.570 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.279 local terms energy: -71.959468 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -161.790004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.790004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.684648 (E_RNA) where: Base-Base interactions energy: -102.034 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.010 local terms energy: -62.640336 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -12.657 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -174.975174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.975174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.923174 (E_RNA) where: Base-Base interactions energy: -110.888 where: short stacking energy: -56.569 Base-Backbone interact. energy: -0.307 local terms energy: -65.728556 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 1.948 (S_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: 263 Temperature: 1.050000 Total energy: -170.335506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.335506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.449428 (E_RNA) where: Base-Base interactions energy: -112.583 where: short stacking energy: -51.371 Base-Backbone interact. energy: -0.306 local terms energy: -61.561196 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -165.356940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.356940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.440773 (E_RNA) where: Base-Base interactions energy: -100.756 where: short stacking energy: -53.219 Base-Backbone interact. energy: -0.000 local terms energy: -66.732599 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 2.084 (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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -158.958570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.958570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.416507 (E_RNA) where: Base-Base interactions energy: -95.111 where: short stacking energy: -53.692 Base-Backbone interact. energy: -0.001 local terms energy: -68.085397 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -147.751274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.751274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.682845 (E_RNA) where: Base-Base interactions energy: -94.938 where: short stacking energy: -42.734 Base-Backbone interact. energy: -0.096 local terms energy: -60.829228 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -125.102554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.102554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.271093 (E_RNA) where: Base-Base interactions energy: -76.627 where: short stacking energy: -39.147 Base-Backbone interact. energy: -0.000 local terms energy: -60.398357 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -127.855541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.376934 (E_RNA) where: Base-Base interactions energy: -79.465 where: short stacking energy: -36.094 Base-Backbone interact. energy: -0.055 local terms energy: -55.856450 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -8.692 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 7.521 (S_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: 263 Temperature: 1.350000 Total energy: -115.547089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.547089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.518591 (E_RNA) where: Base-Base interactions energy: -82.046 where: short stacking energy: -38.437 Base-Backbone interact. energy: -0.059 local terms energy: -40.618682 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: 3.445 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -181.993051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.993051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.139560 (E_RNA) where: Base-Base interactions energy: -116.153 where: short stacking energy: -56.875 Base-Backbone interact. energy: -0.619 local terms energy: -68.475724 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -163.752400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.752400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.886533 (E_RNA) where: Base-Base interactions energy: -112.044 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.014 local terms energy: -56.197452 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -177.419094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.419094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.103621 (E_RNA) where: Base-Base interactions energy: -105.220 where: short stacking energy: -51.971 Base-Backbone interact. energy: -0.941 local terms energy: -71.972260 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -181.551835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.551835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.285861 (E_RNA) where: Base-Base interactions energy: -116.150 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.010 local terms energy: -66.232494 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -160.828971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.828971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.533130 (E_RNA) where: Base-Base interactions energy: -105.330 where: short stacking energy: -46.981 Base-Backbone interact. energy: -0.483 local terms energy: -62.220349 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -160.714067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.714067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.806430 (E_RNA) where: Base-Base interactions energy: -96.927 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.365 local terms energy: -65.513610 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 2.092 (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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -157.320557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.320557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.365519 (E_RNA) where: Base-Base interactions energy: -96.933 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.616 local terms energy: -62.852551 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -146.697835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.697835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.221436 (E_RNA) where: Base-Base interactions energy: -94.515 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.448 local terms energy: -54.258695 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -126.591511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.591511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.247702 (E_RNA) where: Base-Base interactions energy: -73.717 where: short stacking energy: -28.121 Base-Backbone interact. energy: -0.012 local terms energy: -57.519257 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 4.656 (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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -119.512967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.512967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.262097 (E_RNA) where: Base-Base interactions energy: -77.385 where: short stacking energy: -34.529 Base-Backbone interact. energy: -0.141 local terms energy: -53.247752 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -9.667 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -177.627732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.627732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.839121 (E_RNA) where: Base-Base interactions energy: -112.158 where: short stacking energy: -57.807 Base-Backbone interact. energy: -0.623 local terms energy: -66.057506 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -178.612570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.612570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.873601 (E_RNA) where: Base-Base interactions energy: -113.614 where: short stacking energy: -51.733 Base-Backbone interact. energy: -0.024 local terms energy: -69.235837 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 4.261 (S_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: 265 Temperature: 1.000000 Total energy: -170.359773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.359773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.842600 (E_RNA) where: Base-Base interactions energy: -109.744 where: short stacking energy: -53.137 Base-Backbone interact. energy: -0.595 local terms energy: -62.625445 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 2.483 (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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -176.982693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.982693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.546697 (E_RNA) where: Base-Base interactions energy: -115.621 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.003 local terms energy: -65.096183 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -170.458640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.458640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.660306 (E_RNA) where: Base-Base interactions energy: -111.768 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.000 local terms energy: -60.892136 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 2.202 (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: 265 Temperature: 1.150000 Total energy: -155.455016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.455016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.546886 (E_RNA) where: Base-Base interactions energy: -100.589 where: short stacking energy: -42.453 Base-Backbone interact. energy: -0.089 local terms energy: -62.567647 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -162.119463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.119463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.506229 (E_RNA) where: Base-Base interactions energy: -100.804 where: short stacking energy: -51.898 Base-Backbone interact. energy: -0.634 local terms energy: -63.200412 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 2.387 (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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -154.370651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.370651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.812745 (E_RNA) where: Base-Base interactions energy: -95.292 where: short stacking energy: -46.703 Base-Backbone interact. energy: -0.002 local terms energy: -64.519121 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 5.442 (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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -132.941155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.941155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.945717 (E_RNA) where: Base-Base interactions energy: -81.938 where: short stacking energy: -41.157 Base-Backbone interact. energy: -0.030 local terms energy: -57.977205 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -124.095570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.095570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.006925 (E_RNA) where: Base-Base interactions energy: -79.128 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.006 local terms energy: -52.878401 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -183.230376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.230376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.474607 (E_RNA) where: Base-Base interactions energy: -118.063 where: short stacking energy: -58.727 Base-Backbone interact. energy: -0.009 local terms energy: -67.422863 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -181.151896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.151896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.339374 (E_RNA) where: Base-Base interactions energy: -117.199 where: short stacking energy: -54.423 Base-Backbone interact. energy: -0.632 local terms energy: -69.508634 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 6.187 (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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -161.390630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.390630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.393400 (E_RNA) where: Base-Base interactions energy: -105.773 where: short stacking energy: -50.505 Base-Backbone interact. energy: -0.005 local terms energy: -60.230818 where: bonds (distance) C4'-P energy: -6.530 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -173.193686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.193686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.051393 (E_RNA) where: Base-Base interactions energy: -105.202 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.000 local terms energy: -70.440977 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -174.442202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.442202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.553373 (E_RNA) where: Base-Base interactions energy: -110.337 where: short stacking energy: -58.810 Base-Backbone interact. energy: -0.001 local terms energy: -66.842247 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -149.459914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.459914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.855160 (E_RNA) where: Base-Base interactions energy: -85.662 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.000 local terms energy: -66.517933 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -140.716111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.716111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.551689 (E_RNA) where: Base-Base interactions energy: -97.225 where: short stacking energy: -34.163 Base-Backbone interact. energy: 0.611 local terms energy: -50.744878 where: bonds (distance) C4'-P energy: -7.632 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -146.762934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.762934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.901880 (E_RNA) where: Base-Base interactions energy: -102.766 where: short stacking energy: -41.110 Base-Backbone interact. energy: -0.078 local terms energy: -55.896652 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -129.785008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.785008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.244031 (E_RNA) where: Base-Base interactions energy: -82.964 where: short stacking energy: -32.692 Base-Backbone interact. energy: -0.001 local terms energy: -53.278881 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 6.459 (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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -126.446026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.446026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.944677 (E_RNA) where: Base-Base interactions energy: -87.131 where: short stacking energy: -41.553 Base-Backbone interact. energy: -0.118 local terms energy: -47.456446 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -177.542015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.542015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.443490 (E_RNA) where: Base-Base interactions energy: -117.371 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.012 local terms energy: -63.061509 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -181.106793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.106793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.899785 (E_RNA) where: Base-Base interactions energy: -117.623 where: short stacking energy: -51.933 Base-Backbone interact. energy: -1.582 local terms energy: -65.694620 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 3.793 (S_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: 267 Temperature: 1.000000 Total energy: -173.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.110419 (E_RNA) where: Base-Base interactions energy: -112.251 where: short stacking energy: -56.317 Base-Backbone interact. energy: -0.000 local terms energy: -63.459149 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -172.629588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.629588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.254713 (E_RNA) where: Base-Base interactions energy: -107.880 where: short stacking energy: -56.081 Base-Backbone interact. energy: -0.001 local terms energy: -68.657604 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -162.391296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.391296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.652677 (E_RNA) where: Base-Base interactions energy: -101.604 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.587 local terms energy: -62.461827 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -141.462416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.462416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.491600 (E_RNA) where: Base-Base interactions energy: -90.325 where: short stacking energy: -36.874 Base-Backbone interact. energy: -0.024 local terms energy: -58.520539 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 5.029 (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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -142.801786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.801786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.061311 (E_RNA) where: Base-Base interactions energy: -80.952 where: short stacking energy: -42.009 Base-Backbone interact. energy: -0.008 local terms energy: -65.396832 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 3.260 (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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -134.403104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.614899 (E_RNA) where: Base-Base interactions energy: -89.420 where: short stacking energy: -40.768 Base-Backbone interact. energy: -0.090 local terms energy: -51.104849 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -137.134733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.134733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.628407 (E_RNA) where: Base-Base interactions energy: -93.767 where: short stacking energy: -41.321 Base-Backbone interact. energy: -0.002 local terms energy: -47.860132 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -3.226 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 4.494 (S_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: 267 Temperature: 1.350000 Total energy: -122.939866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.939866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.699672 (E_RNA) where: Base-Base interactions energy: -71.483 where: short stacking energy: -32.620 Base-Backbone interact. energy: -0.014 local terms energy: -59.512840 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -175.608110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.608110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.139882 (E_RNA) where: Base-Base interactions energy: -118.249 where: short stacking energy: -48.685 Base-Backbone interact. energy: -0.023 local terms energy: -61.992996 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -169.830307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.830307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.210517 (E_RNA) where: Base-Base interactions energy: -108.294 where: short stacking energy: -55.733 Base-Backbone interact. energy: -0.239 local terms energy: -64.262017 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -174.538641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.538641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.768716 (E_RNA) where: Base-Base interactions energy: -113.291 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.007 local terms energy: -65.470453 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -170.196509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.196509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.404055 (E_RNA) where: Base-Base interactions energy: -112.345 where: short stacking energy: -54.564 Base-Backbone interact. energy: -0.280 local terms energy: -62.833653 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -145.827565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.827565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.139366 (E_RNA) where: Base-Base interactions energy: -96.467 where: short stacking energy: -44.249 Base-Backbone interact. energy: -0.017 local terms energy: -56.579304 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -150.201995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.201995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357188 (E_RNA) where: Base-Base interactions energy: -105.235 where: short stacking energy: -43.138 Base-Backbone interact. energy: 0.280 local terms energy: -55.402179 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -156.270648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.270648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.075926 (E_RNA) where: Base-Base interactions energy: -101.993 where: short stacking energy: -49.919 Base-Backbone interact. energy: -0.003 local terms energy: -57.370671 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -139.789953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.789953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.229803 (E_RNA) where: Base-Base interactions energy: -86.721 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.001 local terms energy: -61.366699 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -141.271801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.271801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.340982 (E_RNA) where: Base-Base interactions energy: -96.931 where: short stacking energy: -39.199 Base-Backbone interact. energy: -0.104 local terms energy: -49.769274 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -3.520 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 4.069 (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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -127.856981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.856981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.925495 (E_RNA) where: Base-Base interactions energy: -82.095 where: short stacking energy: -34.480 Base-Backbone interact. energy: -0.102 local terms energy: -51.150376 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -6.021 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -177.650637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.650637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.043233 (E_RNA) where: Base-Base interactions energy: -121.835 where: short stacking energy: -55.313 Base-Backbone interact. energy: -0.463 local terms energy: -62.745276 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -15.777 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -181.557566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.557566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.564310 (E_RNA) where: Base-Base interactions energy: -116.501 where: short stacking energy: -62.717 Base-Backbone interact. energy: -0.002 local terms energy: -66.060716 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 1.007 (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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -168.797917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.797917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.269876 (E_RNA) where: Base-Base interactions energy: -106.994 where: short stacking energy: -55.251 Base-Backbone interact. energy: -0.000 local terms energy: -65.371535 where: bonds (distance) C4'-P energy: -8.310 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -153.195179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.195179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.467530 (E_RNA) where: Base-Base interactions energy: -97.798 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.001 local terms energy: -59.358944 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -140.838357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.838357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.788129 (E_RNA) where: Base-Base interactions energy: -91.442 where: short stacking energy: -45.259 Base-Backbone interact. energy: -0.011 local terms energy: -57.335698 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 7.950 (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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -167.330198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.330198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.877288 (E_RNA) where: Base-Base interactions energy: -109.822 where: short stacking energy: -55.299 Base-Backbone interact. energy: -0.000 local terms energy: -63.035572 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -151.331415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.331415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.471495 (E_RNA) where: Base-Base interactions energy: -94.616 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.198 local terms energy: -62.657245 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 6.140 (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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -138.541661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.541661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.355462 (E_RNA) where: Base-Base interactions energy: -88.116 where: short stacking energy: -38.954 Base-Backbone interact. energy: -1.500 local terms energy: -56.855945 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -151.802971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.802971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.449913 (E_RNA) where: Base-Base interactions energy: -98.591 where: short stacking energy: -46.221 Base-Backbone interact. energy: -0.000 local terms energy: -55.941139 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -6.933 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 2.647 (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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -127.171731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.171731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.272811 (E_RNA) where: Base-Base interactions energy: -88.847 where: short stacking energy: -41.587 Base-Backbone interact. energy: 3.416 local terms energy: -48.841499 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -8.385 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -12.395 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: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -183.464668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.464668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.499437 (E_RNA) where: Base-Base interactions energy: -114.873 where: short stacking energy: -58.491 Base-Backbone interact. energy: 0.438 local terms energy: -72.600320 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -180.460090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.460090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.992207 (E_RNA) where: Base-Base interactions energy: -113.133 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.592 local terms energy: -68.973898 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -173.279557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.279557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.340714 (E_RNA) where: Base-Base interactions energy: -105.871 where: short stacking energy: -46.936 Base-Backbone interact. energy: -0.334 local terms energy: -70.987362 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -163.010568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.010568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.499180 (E_RNA) where: Base-Base interactions energy: -103.591 where: short stacking energy: -42.296 Base-Backbone interact. energy: -0.027 local terms energy: -63.880891 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -161.922793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.922793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.369312 (E_RNA) where: Base-Base interactions energy: -105.378 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.000 local terms energy: -58.198350 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -152.040300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.040300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.787169 (E_RNA) where: Base-Base interactions energy: -96.076 where: short stacking energy: -48.354 Base-Backbone interact. energy: -0.003 local terms energy: -60.708033 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -17.927 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -147.232642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.232642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.253218 (E_RNA) where: Base-Base interactions energy: -93.505 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.479 local terms energy: -58.505338 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -146.783742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.783742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.283752 (E_RNA) where: Base-Base interactions energy: -95.949 where: short stacking energy: -46.676 Base-Backbone interact. energy: -0.041 local terms energy: -53.040496 where: bonds (distance) C4'-P energy: -6.402 bonds (distance) P-C4' energy: -9.159 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -148.162165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.162165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.830871 (E_RNA) where: Base-Base interactions energy: -102.953 where: short stacking energy: -40.236 Base-Backbone interact. energy: 0.125 local terms energy: -53.033664 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -130.199857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.199857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.384359 (E_RNA) where: Base-Base interactions energy: -85.576 where: short stacking energy: -40.065 Base-Backbone interact. energy: -0.180 local terms energy: -53.627392 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -7.697 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -179.951261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.951261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.673249 (E_RNA) where: Base-Base interactions energy: -118.396 where: short stacking energy: -53.922 Base-Backbone interact. energy: -0.591 local terms energy: -65.540172 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -178.045942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.045942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.723069 (E_RNA) where: Base-Base interactions energy: -116.401 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.011 local terms energy: -63.311152 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 1.677 (S_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: 271 Temperature: 1.000000 Total energy: -175.095118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.095118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.113311 (E_RNA) where: Base-Base interactions energy: -116.255 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.000 local terms energy: -61.981629 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -162.816731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.816731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.940361 (E_RNA) where: Base-Base interactions energy: -98.596 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.628 local terms energy: -66.716326 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -15.298 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -167.359075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.359075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.300949 (E_RNA) where: Base-Base interactions energy: -107.596 where: short stacking energy: -50.640 Base-Backbone interact. energy: -0.238 local terms energy: -62.737135 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 2.942 (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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -137.752007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.752007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.349875 (E_RNA) where: Base-Base interactions energy: -97.377 where: short stacking energy: -47.921 Base-Backbone interact. energy: -0.006 local terms energy: -53.009077 where: bonds (distance) C4'-P energy: -7.135 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 12.598 (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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -145.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.234500 (E_RNA) where: Base-Base interactions energy: -91.540 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.000 local terms energy: -57.693745 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -9.580 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -143.856944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.856944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.964738 (E_RNA) where: Base-Base interactions energy: -90.123 where: short stacking energy: -42.547 Base-Backbone interact. energy: -0.181 local terms energy: -61.684796 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -137.347864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.347864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.333420 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -44.540 Base-Backbone interact. energy: 0.337 local terms energy: -56.747064 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -141.892303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.892303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.035762 (E_RNA) where: Base-Base interactions energy: -92.014 where: short stacking energy: -45.548 Base-Backbone interact. energy: -0.001 local terms energy: -54.020526 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -7.024 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 4.143 (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: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -175.819200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.819200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.487264 (E_RNA) where: Base-Base interactions energy: -108.347 where: short stacking energy: -51.900 Base-Backbone interact. energy: -0.001 local terms energy: -70.181315 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 2.668 (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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -166.779977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.779977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.139261 (E_RNA) where: Base-Base interactions energy: -103.289 where: short stacking energy: -42.323 Base-Backbone interact. energy: -1.057 local terms energy: -65.793734 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -167.765822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.765822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.357668 (E_RNA) where: Base-Base interactions energy: -102.893 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.336 local terms energy: -66.664968 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -177.558230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.558230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.597008 (E_RNA) where: Base-Base interactions energy: -109.958 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.021 local terms energy: -69.692877 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -156.354004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.354004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.829150 (E_RNA) where: Base-Base interactions energy: -102.384 where: short stacking energy: -44.655 Base-Backbone interact. energy: -0.006 local terms energy: -58.813711 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -144.707416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.707416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.092286 (E_RNA) where: Base-Base interactions energy: -92.076 where: short stacking energy: -45.587 Base-Backbone interact. energy: -0.198 local terms energy: -57.273238 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -138.451635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.451635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.824473 (E_RNA) where: Base-Base interactions energy: -95.193 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.169 local terms energy: -48.462550 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -9.937 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -136.695791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.065868 (E_RNA) where: Base-Base interactions energy: -87.121 where: short stacking energy: -37.673 Base-Backbone interact. energy: -0.005 local terms energy: -52.172274 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -118.052353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.052353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.932480 (E_RNA) where: Base-Base interactions energy: -77.590 where: short stacking energy: -35.111 Base-Backbone interact. energy: -0.147 local terms energy: -51.458208 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -142.786296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.786296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.518101 (E_RNA) where: Base-Base interactions energy: -89.691 where: short stacking energy: -47.088 Base-Backbone interact. energy: -0.096 local terms energy: -62.129600 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -187.487546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.487546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.172722 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -55.154 Base-Backbone interact. energy: -0.721 local terms energy: -74.308441 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -171.976775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.976775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.210270 (E_RNA) where: Base-Base interactions energy: -113.397 where: short stacking energy: -54.173 Base-Backbone interact. energy: -0.441 local terms energy: -62.372035 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 4.233 (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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -165.571687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.571687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.786611 (E_RNA) where: Base-Base interactions energy: -110.938 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.150 local terms energy: -57.698337 where: bonds (distance) C4'-P energy: -8.479 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -174.060199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.060199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.701554 (E_RNA) where: Base-Base interactions energy: -119.573 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.861 local terms energy: -61.089503 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -169.508370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.508370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.696413 (E_RNA) where: Base-Base interactions energy: -106.727 where: short stacking energy: -59.725 Base-Backbone interact. energy: -0.670 local terms energy: -65.404284 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -10.043 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -148.189991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.189991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.361783 (E_RNA) where: Base-Base interactions energy: -97.542 where: short stacking energy: -42.048 Base-Backbone interact. energy: -0.261 local terms energy: -57.558761 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -15.404 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -147.637445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.637445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.342959 (E_RNA) where: Base-Base interactions energy: -88.349 where: short stacking energy: -51.503 Base-Backbone interact. energy: -0.030 local terms energy: -65.106126 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -125.930738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.930738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.687533 (E_RNA) where: Base-Base interactions energy: -77.358 where: short stacking energy: -32.546 Base-Backbone interact. energy: -0.212 local terms energy: -56.116747 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 7.757 (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: 273 Temperature: 1.300000 Total energy: -118.876445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.876445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.152218 (E_RNA) where: Base-Base interactions energy: -78.138 where: short stacking energy: -36.301 Base-Backbone interact. energy: -0.032 local terms energy: -47.273982 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -7.449 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -136.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.367457 (E_RNA) where: Base-Base interactions energy: -86.497 where: short stacking energy: -44.685 Base-Backbone interact. energy: -0.397 local terms energy: -54.473803 where: bonds (distance) C4'-P energy: -7.914 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 4.464 (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: 274 Temperature: 0.900000 Total energy: -180.934821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.934821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.231359 (E_RNA) where: Base-Base interactions energy: -114.475 where: short stacking energy: -55.569 Base-Backbone interact. energy: -0.000 local terms energy: -68.370841 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -184.585950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.585950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.874177 (E_RNA) where: Base-Base interactions energy: -119.338 where: short stacking energy: -60.231 Base-Backbone interact. energy: -0.001 local terms energy: -67.060202 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -170.353073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.686108 (E_RNA) where: Base-Base interactions energy: -113.600 where: short stacking energy: -47.534 Base-Backbone interact. energy: 2.002 local terms energy: -65.087235 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -9.023 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -18.223 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: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -167.216708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.216708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.728114 (E_RNA) where: Base-Base interactions energy: -107.812 where: short stacking energy: -49.841 Base-Backbone interact. energy: 0.783 local terms energy: -65.183882 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 4.511 (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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -140.878679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.878679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.020003 (E_RNA) where: Base-Base interactions energy: -86.196 where: short stacking energy: -46.538 Base-Backbone interact. energy: -0.002 local terms energy: -62.734682 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -164.376900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.376900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.438694 (E_RNA) where: Base-Base interactions energy: -104.605 where: short stacking energy: -55.797 Base-Backbone interact. energy: -0.791 local terms energy: -61.302972 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -147.677935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.677935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.167480 (E_RNA) where: Base-Base interactions energy: -87.500 where: short stacking energy: -37.375 Base-Backbone interact. energy: -0.049 local terms energy: -65.085668 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -148.356039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.356039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.863247 (E_RNA) where: Base-Base interactions energy: -97.195 where: short stacking energy: -51.209 Base-Backbone interact. energy: -0.182 local terms energy: -54.485840 where: bonds (distance) C4'-P energy: -5.887 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -15.690 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -145.892322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.892322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.696271 (E_RNA) where: Base-Base interactions energy: -97.547 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.245 local terms energy: -51.991072 where: bonds (distance) C4'-P energy: -7.992 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -111.591924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.591924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.025386 (E_RNA) where: Base-Base interactions energy: -72.832 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.776 local terms energy: -42.417022 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -1.848 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -183.940952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.940952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.646626 (E_RNA) where: Base-Base interactions energy: -114.553 where: short stacking energy: -62.162 Base-Backbone interact. energy: -0.001 local terms energy: -73.508287 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -174.645144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.645144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.008023 (E_RNA) where: Base-Base interactions energy: -114.998 where: short stacking energy: -56.634 Base-Backbone interact. energy: -0.002 local terms energy: -61.007877 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -176.063540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.063540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.385670 (E_RNA) where: Base-Base interactions energy: -107.158 where: short stacking energy: -61.180 Base-Backbone interact. energy: -0.045 local terms energy: -72.574681 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -174.376241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.376241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.224809 (E_RNA) where: Base-Base interactions energy: -112.485 where: short stacking energy: -53.779 Base-Backbone interact. energy: -0.074 local terms energy: -66.013271 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -145.322285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.322285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.717262 (E_RNA) where: Base-Base interactions energy: -94.706 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.001 local terms energy: -55.356751 where: bonds (distance) C4'-P energy: -5.334 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 4.395 (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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -159.393596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.393596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.236116 (E_RNA) where: Base-Base interactions energy: -98.116 where: short stacking energy: -47.986 Base-Backbone interact. energy: -0.001 local terms energy: -67.134313 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 5.843 (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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -137.057620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.057620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.264026 (E_RNA) where: Base-Base interactions energy: -90.221 where: short stacking energy: -40.723 Base-Backbone interact. energy: -0.192 local terms energy: -53.442989 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -8.885 flat angles C4'-P-C4' energy: -9.394 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -127.542923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.542923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.317431 (E_RNA) where: Base-Base interactions energy: -87.572 where: short stacking energy: -35.553 Base-Backbone interact. energy: -0.025 local terms energy: -46.720113 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -9.729 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -141.359764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.359764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.333563 (E_RNA) where: Base-Base interactions energy: -92.835 where: short stacking energy: -43.530 Base-Backbone interact. energy: -0.005 local terms energy: -54.493909 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 5.974 (S_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: 275 Temperature: 1.350000 Total energy: -83.164954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.164954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.456360 (E_RNA) where: Base-Base interactions energy: -53.924 where: short stacking energy: -22.709 Base-Backbone interact. energy: -0.095 local terms energy: -45.438130 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -7.621 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 16.291 (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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -182.147123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.147123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.900728 (E_RNA) where: Base-Base interactions energy: -113.878 where: short stacking energy: -58.143 Base-Backbone interact. energy: -0.591 local terms energy: -69.432240 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 1.754 (S_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: 276 Temperature: 0.950000 Total energy: -174.045717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.045717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.280597 (E_RNA) where: Base-Base interactions energy: -113.962 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.001 local terms energy: -64.317796 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 4.235 (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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -175.151635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.151635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.984275 (E_RNA) where: Base-Base interactions energy: -110.873 where: short stacking energy: -57.258 Base-Backbone interact. energy: -0.724 local terms energy: -65.943116 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 1.833 (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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -165.052930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.052930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.153471 (E_RNA) where: Base-Base interactions energy: -106.323 where: short stacking energy: -50.500 Base-Backbone interact. energy: -0.039 local terms energy: -63.791818 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -147.313430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.313430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.387952 (E_RNA) where: Base-Base interactions energy: -92.321 where: short stacking energy: -43.610 Base-Backbone interact. energy: -0.002 local terms energy: -60.194116 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -159.832347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.832347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.073062 (E_RNA) where: Base-Base interactions energy: -97.825 where: short stacking energy: -53.065 Base-Backbone interact. energy: -0.024 local terms energy: -65.224570 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -142.432960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.432960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.204054 (E_RNA) where: Base-Base interactions energy: -101.637 where: short stacking energy: -40.572 Base-Backbone interact. energy: -0.109 local terms energy: -47.539455 where: bonds (distance) C4'-P energy: -5.106 bonds (distance) P-C4' energy: -9.346 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 6.771 (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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -140.590182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.590182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.044844 (E_RNA) where: Base-Base interactions energy: -85.901 where: short stacking energy: -41.176 Base-Backbone interact. energy: -0.040 local terms energy: -62.666489 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -138.660273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.660273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.359973 (E_RNA) where: Base-Base interactions energy: -86.246 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.002 local terms energy: -55.111109 where: bonds (distance) C4'-P energy: -5.921 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -15.945 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -107.440219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.440219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.685444 (E_RNA) where: Base-Base interactions energy: -66.155 where: short stacking energy: -38.904 Base-Backbone interact. energy: 0.725 local terms energy: -49.994945 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -5.830 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -180.659692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.659692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.403775 (E_RNA) where: Base-Base interactions energy: -113.260 where: short stacking energy: -48.536 Base-Backbone interact. energy: -0.591 local terms energy: -68.656167 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -185.695136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.695136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.064695 (E_RNA) where: Base-Base interactions energy: -119.335 where: short stacking energy: -54.265 Base-Backbone interact. energy: -0.003 local terms energy: -67.727445 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -18.923 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -178.476489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.476489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.741536 (E_RNA) where: Base-Base interactions energy: -111.319 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.216 local terms energy: -68.206773 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 1.265 (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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -165.315337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.315337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.738423 (E_RNA) where: Base-Base interactions energy: -107.846 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.009 local terms energy: -60.883745 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 3.423 (S_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: 277 Temperature: 1.100000 Total energy: -152.436794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.577820 (E_RNA) where: Base-Base interactions energy: -94.824 where: short stacking energy: -43.199 Base-Backbone interact. energy: -0.017 local terms energy: -64.299338 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -154.676836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.676836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.086793 (E_RNA) where: Base-Base interactions energy: -101.392 where: short stacking energy: -44.669 Base-Backbone interact. energy: -0.007 local terms energy: -58.688019 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -141.247336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.247336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.140625 (E_RNA) where: Base-Base interactions energy: -90.251 where: short stacking energy: -41.181 Base-Backbone interact. energy: -0.050 local terms energy: -55.260695 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -151.917186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.917186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.650457 (E_RNA) where: Base-Base interactions energy: -99.969 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.018 local terms energy: -55.663137 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 3.733 (S_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: 277 Temperature: 1.300000 Total energy: -143.644124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.644124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.976014 (E_RNA) where: Base-Base interactions energy: -89.881 where: short stacking energy: -40.576 Base-Backbone interact. energy: -0.170 local terms energy: -54.925429 where: bonds (distance) C4'-P energy: -6.117 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 1.332 (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: 277 Temperature: 1.350000 Total energy: -138.604806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.604806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.541320 (E_RNA) where: Base-Base interactions energy: -95.313 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.347 local terms energy: -48.647091 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -187.125542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.125542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.601507 (E_RNA) where: Base-Base interactions energy: -118.457 where: short stacking energy: -59.100 Base-Backbone interact. energy: -0.078 local terms energy: -70.312169 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -177.809122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.809122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.344260 (E_RNA) where: Base-Base interactions energy: -114.845 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.003 local terms energy: -64.611401 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -173.041299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.041299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.148977 (E_RNA) where: Base-Base interactions energy: -114.925 where: short stacking energy: -58.468 Base-Backbone interact. energy: -0.002 local terms energy: -60.466904 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -176.409209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.409209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.827359 (E_RNA) where: Base-Base interactions energy: -114.496 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.005 local terms energy: -65.326941 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 3.418 (S_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: 278 Temperature: 1.100000 Total energy: -169.479745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.479745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.212765 (E_RNA) where: Base-Base interactions energy: -112.382 where: short stacking energy: -57.502 Base-Backbone interact. energy: -0.006 local terms energy: -59.115528 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -157.344760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.344760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.824122 (E_RNA) where: Base-Base interactions energy: -96.121 where: short stacking energy: -50.864 Base-Backbone interact. energy: -0.001 local terms energy: -64.702131 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 3.479 (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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -146.433839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.433839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.257116 (E_RNA) where: Base-Base interactions energy: -91.732 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.017 local terms energy: -57.507315 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -131.583276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.583276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.363173 (E_RNA) where: Base-Base interactions energy: -85.211 where: short stacking energy: -39.640 Base-Backbone interact. energy: -0.124 local terms energy: -52.257515 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -135.779992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.779992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.429991 (E_RNA) where: Base-Base interactions energy: -81.391 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.076 local terms energy: -60.920804 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -118.833389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.833389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.623037 (E_RNA) where: Base-Base interactions energy: -81.163 where: short stacking energy: -36.753 Base-Backbone interact. energy: -0.828 local terms energy: -46.810772 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -10.360 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 9.790 (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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -177.342177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.342177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.855941 (E_RNA) where: Base-Base interactions energy: -113.262 where: short stacking energy: -61.331 Base-Backbone interact. energy: -0.000 local terms energy: -66.817699 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -175.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.030950 (E_RNA) where: Base-Base interactions energy: -112.586 where: short stacking energy: -56.610 Base-Backbone interact. energy: -0.615 local terms energy: -65.264200 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -175.878460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.878460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.685530 (E_RNA) where: Base-Base interactions energy: -105.956 where: short stacking energy: -53.388 Base-Backbone interact. energy: -0.001 local terms energy: -72.324990 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 1.807 (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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -170.642618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.642618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.338006 (E_RNA) where: Base-Base interactions energy: -112.328 where: short stacking energy: -52.496 Base-Backbone interact. energy: -0.025 local terms energy: -66.084885 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 7.695 (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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -159.823944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.823944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.250310 (E_RNA) where: Base-Base interactions energy: -99.558 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.000 local terms energy: -64.818810 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -159.993203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.993203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.960965 (E_RNA) where: Base-Base interactions energy: -103.202 where: short stacking energy: -49.022 Base-Backbone interact. energy: -0.001 local terms energy: -58.031043 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -7.539 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -145.057583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.057583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.295634 (E_RNA) where: Base-Base interactions energy: -92.862 where: short stacking energy: -43.852 Base-Backbone interact. energy: -0.002 local terms energy: -54.638938 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -135.096223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.096223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.901263 (E_RNA) where: Base-Base interactions energy: -92.291 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.421 local terms energy: -50.661859 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -125.781517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.781517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.001914 (E_RNA) where: Base-Base interactions energy: -75.396 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.103 local terms energy: -57.503117 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -117.671242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.671242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.738232 (E_RNA) where: Base-Base interactions energy: -74.665 where: short stacking energy: -37.383 Base-Backbone interact. energy: -0.391 local terms energy: -51.763240 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -183.836296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.836296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.787431 (E_RNA) where: Base-Base interactions energy: -118.002 where: short stacking energy: -53.491 Base-Backbone interact. energy: 0.040 local terms energy: -70.825558 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 4.951 (S_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: 0.950000 Total energy: -181.332571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.332571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.640237 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -58.604 Base-Backbone interact. energy: -0.633 local terms energy: -68.822552 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -182.842413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.842413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.841639 (E_RNA) where: Base-Base interactions energy: -116.421 where: short stacking energy: -53.742 Base-Backbone interact. energy: -0.280 local terms energy: -68.140454 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 1.999 (S_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: 280 Temperature: 1.050000 Total energy: -142.565881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.565881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.849782 (E_RNA) where: Base-Base interactions energy: -102.775 where: short stacking energy: -32.445 Base-Backbone interact. energy: -0.467 local terms energy: -51.422958 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -156.193435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.193435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.240353 (E_RNA) where: Base-Base interactions energy: -95.482 where: short stacking energy: -47.818 Base-Backbone interact. energy: -0.765 local terms energy: -62.992711 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 3.047 (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: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -154.693451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.693451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.337672 (E_RNA) where: Base-Base interactions energy: -92.317 where: short stacking energy: -43.553 Base-Backbone interact. energy: -0.038 local terms energy: -66.432133 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 3.644 (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: 280 Temperature: 1.200000 Total energy: -138.891830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.891830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.514113 (E_RNA) where: Base-Base interactions energy: -88.485 where: short stacking energy: -45.749 Base-Backbone interact. energy: -0.005 local terms energy: -55.378285 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -149.082863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.082863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.951143 (E_RNA) where: Base-Base interactions energy: -95.092 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.000 local terms energy: -58.867009 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 4.868 (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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -128.433048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.433048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.877223 (E_RNA) where: Base-Base interactions energy: -88.338 where: short stacking energy: -45.334 Base-Backbone interact. energy: -0.034 local terms energy: -54.506054 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 14.444 (S_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: 280 Temperature: 1.350000 Total energy: -114.045157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.045157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.656734 (E_RNA) where: Base-Base interactions energy: -67.862 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.112 local terms energy: -56.683078 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -6.392 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -183.744668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.744668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.911944 (E_RNA) where: Base-Base interactions energy: -110.581 where: short stacking energy: -55.218 Base-Backbone interact. energy: -0.304 local terms energy: -75.026738 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 2.167 (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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -180.089194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.089194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.172456 (E_RNA) where: Base-Base interactions energy: -111.512 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.174 local terms energy: -71.691291 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 3.083 (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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -173.484956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.484956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.629240 (E_RNA) where: Base-Base interactions energy: -113.290 where: short stacking energy: -54.975 Base-Backbone interact. energy: -0.488 local terms energy: -61.746719 where: bonds (distance) C4'-P energy: -8.337 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -168.065340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.065340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.653073 (E_RNA) where: Base-Base interactions energy: -108.252 where: short stacking energy: -48.407 Base-Backbone interact. energy: -0.816 local terms energy: -63.824956 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 4.588 (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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -148.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.932154 (E_RNA) where: Base-Base interactions energy: -101.356 where: short stacking energy: -40.460 Base-Backbone interact. energy: -0.275 local terms energy: -52.095194 where: bonds (distance) C4'-P energy: -8.863 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -145.276949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.276949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.420879 (E_RNA) where: Base-Base interactions energy: -91.997 where: short stacking energy: -45.001 Base-Backbone interact. energy: -0.269 local terms energy: -57.328546 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -149.230635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.230635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.853095 (E_RNA) where: Base-Base interactions energy: -90.459 where: short stacking energy: -42.458 Base-Backbone interact. energy: -0.004 local terms energy: -62.045850 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 1.622 (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: 281 Temperature: 1.250000 Total energy: -130.834705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.834705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.881896 (E_RNA) where: Base-Base interactions energy: -101.484 where: short stacking energy: -35.277 Base-Backbone interact. energy: -0.234 local terms energy: -42.717448 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -142.308197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.308197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.651222 (E_RNA) where: Base-Base interactions energy: -93.624 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.025 local terms energy: -52.896434 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -8.130 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -122.781912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.781912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.487310 (E_RNA) where: Base-Base interactions energy: -73.936 where: short stacking energy: -35.382 Base-Backbone interact. energy: -0.098 local terms energy: -55.452428 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -184.341142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.341142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.386749 (E_RNA) where: Base-Base interactions energy: -111.860 where: short stacking energy: -59.164 Base-Backbone interact. energy: -0.000 local terms energy: -75.440145 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -178.579943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.579943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.331745 (E_RNA) where: Base-Base interactions energy: -110.465 where: short stacking energy: -53.077 Base-Backbone interact. energy: -0.000 local terms energy: -70.801587 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -177.127290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.127290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.973597 (E_RNA) where: Base-Base interactions energy: -110.663 where: short stacking energy: -55.042 Base-Backbone interact. energy: -0.156 local terms energy: -69.247910 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -181.066534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.066534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.790607 (E_RNA) where: Base-Base interactions energy: -113.093 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.045 local terms energy: -69.652445 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 1.724 (S_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: 282 Temperature: 1.100000 Total energy: -150.839177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.839177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.945054 (E_RNA) where: Base-Base interactions energy: -109.045 where: short stacking energy: -51.774 Base-Backbone interact. energy: -0.239 local terms energy: -48.974010 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -3.948 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -149.545714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.545714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.886802 (E_RNA) where: Base-Base interactions energy: -92.248 where: short stacking energy: -44.746 Base-Backbone interact. energy: -0.042 local terms energy: -64.657537 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -142.134753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.134753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.502815 (E_RNA) where: Base-Base interactions energy: -87.131 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.003 local terms energy: -59.866557 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 4.368 (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: 282 Temperature: 1.250000 Total energy: -154.274651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.274651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.888792 (E_RNA) where: Base-Base interactions energy: -96.821 where: short stacking energy: -47.678 Base-Backbone interact. energy: -0.003 local terms energy: -60.292567 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 2.614 (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: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -140.994342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.994342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.904950 (E_RNA) where: Base-Base interactions energy: -98.754 where: short stacking energy: -47.213 Base-Backbone interact. energy: -0.097 local terms energy: -50.293571 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -142.437294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.437294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.345699 (E_RNA) where: Base-Base interactions energy: -92.528 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.018 local terms energy: -53.129516 where: bonds (distance) C4'-P energy: -6.774 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -192.191947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.191947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.035270 (E_RNA) where: Base-Base interactions energy: -124.143 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.001 local terms energy: -68.891351 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -20.476 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -176.643881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.643881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.984694 (E_RNA) where: Base-Base interactions energy: -116.168 where: short stacking energy: -53.979 Base-Backbone interact. energy: -0.722 local terms energy: -62.868576 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -178.164557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.164557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.698847 (E_RNA) where: Base-Base interactions energy: -112.062 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.000 local terms energy: -69.636176 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 3.534 (S_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: 1.050000 Total energy: -170.578714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.578714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.135151 (E_RNA) where: Base-Base interactions energy: -104.907 where: short stacking energy: -55.858 Base-Backbone interact. energy: -0.000 local terms energy: -67.227948 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -148.339295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.339295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.148355 (E_RNA) where: Base-Base interactions energy: -94.544 where: short stacking energy: -50.690 Base-Backbone interact. energy: -0.579 local terms energy: -60.106251 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -135.470192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.470192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.875399 (E_RNA) where: Base-Base interactions energy: -86.077 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.033 local terms energy: -55.764809 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -13.190 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -133.492227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.492227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.314175 (E_RNA) where: Base-Base interactions energy: -92.590 where: short stacking energy: -37.743 Base-Backbone interact. energy: 0.217 local terms energy: -47.941828 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -11.717 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -155.093058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.093058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.752466 (E_RNA) where: Base-Base interactions energy: -95.860 where: short stacking energy: -46.698 Base-Backbone interact. energy: -0.028 local terms energy: -61.864539 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -133.328285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.328285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.156357 (E_RNA) where: Base-Base interactions energy: -88.368 where: short stacking energy: -39.373 Base-Backbone interact. energy: 0.193 local terms energy: -53.256221 where: bonds (distance) C4'-P energy: -4.129 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 7.828 (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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -123.125460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.125460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.128105 (E_RNA) where: Base-Base interactions energy: -75.791 where: short stacking energy: -25.691 Base-Backbone interact. energy: -0.248 local terms energy: -55.089781 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 8.003 (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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -176.709597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.709597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.745344 (E_RNA) where: Base-Base interactions energy: -110.910 where: short stacking energy: -55.911 Base-Backbone interact. energy: -0.000 local terms energy: -66.835397 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -20.433 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: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -174.475387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.475387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.145282 (E_RNA) where: Base-Base interactions energy: -109.227 where: short stacking energy: -55.111 Base-Backbone interact. energy: -0.536 local terms energy: -68.550021 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -179.052828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.052828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.387333 (E_RNA) where: Base-Base interactions energy: -112.773 where: short stacking energy: -57.552 Base-Backbone interact. energy: -0.006 local terms energy: -68.220273 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -171.699047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.699047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.331550 (E_RNA) where: Base-Base interactions energy: -114.700 where: short stacking energy: -51.524 Base-Backbone interact. energy: -0.000 local terms energy: -59.631103 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 2.633 (S_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: 284 Temperature: 1.100000 Total energy: -159.003568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.003568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.711544 (E_RNA) where: Base-Base interactions energy: -102.097 where: short stacking energy: -45.866 Base-Backbone interact. energy: -0.191 local terms energy: -61.550895 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -140.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.954561 (E_RNA) where: Base-Base interactions energy: -89.790 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.012 local terms energy: -58.152953 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -10.258 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 7.669 (S_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: 284 Temperature: 1.200000 Total energy: -128.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.223564 (E_RNA) where: Base-Base interactions energy: -82.666 where: short stacking energy: -42.430 Base-Backbone interact. energy: -0.146 local terms energy: -57.597620 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -2.273 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 11.345 (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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -130.861903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.861903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.927869 (E_RNA) where: Base-Base interactions energy: -88.865 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.098 local terms energy: -49.965363 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -129.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.538599 (E_RNA) where: Base-Base interactions energy: -74.572 where: short stacking energy: -34.149 Base-Backbone interact. energy: -0.124 local terms energy: -62.842033 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -118.891532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.891532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.799618 (E_RNA) where: Base-Base interactions energy: -74.218 where: short stacking energy: -25.554 Base-Backbone interact. energy: -0.003 local terms energy: -52.579179 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -179.717633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.717633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.783500 (E_RNA) where: Base-Base interactions energy: -114.972 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.000 local terms energy: -67.177318 where: bonds (distance) C4'-P energy: -8.293 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -178.034739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.034739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.231115 (E_RNA) where: Base-Base interactions energy: -112.725 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.373 local terms energy: -69.507575 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -176.499537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.499537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.812800 (E_RNA) where: Base-Base interactions energy: -115.849 where: short stacking energy: -57.323 Base-Backbone interact. energy: -0.004 local terms energy: -63.309958 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -9.741 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -177.384533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.384533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.274221 (E_RNA) where: Base-Base interactions energy: -116.963 where: short stacking energy: -55.059 Base-Backbone interact. energy: -0.221 local terms energy: -62.653866 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -151.031805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.031805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.338648 (E_RNA) where: Base-Base interactions energy: -100.811 where: short stacking energy: -49.036 Base-Backbone interact. energy: -0.436 local terms energy: -56.061648 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -152.861594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.747169 (E_RNA) where: Base-Base interactions energy: -104.861 where: short stacking energy: -48.503 Base-Backbone interact. energy: -0.747 local terms energy: -53.139906 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -9.779 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -15.828 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: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -154.575450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.575450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.743463 (E_RNA) where: Base-Base interactions energy: -107.230 where: short stacking energy: -49.508 Base-Backbone interact. energy: -0.015 local terms energy: -52.039067 where: bonds (distance) C4'-P energy: -7.101 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -131.050006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.050006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.536475 (E_RNA) where: Base-Base interactions energy: -79.783 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.221 local terms energy: -57.208345 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -126.090511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.090511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.527379 (E_RNA) where: Base-Base interactions energy: -81.253 where: short stacking energy: -40.753 Base-Backbone interact. energy: -0.001 local terms energy: -52.957272 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -107.075287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.391901 (E_RNA) where: Base-Base interactions energy: -71.465 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.300 local terms energy: -45.627079 where: bonds (distance) C4'-P energy: -8.601 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -1.364 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 10.317 (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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -178.900535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.900535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.222469 (E_RNA) where: Base-Base interactions energy: -115.660 where: short stacking energy: -53.794 Base-Backbone interact. energy: -0.210 local terms energy: -65.699534 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -177.720888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.720888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.658640 (E_RNA) where: Base-Base interactions energy: -118.263 where: short stacking energy: -59.864 Base-Backbone interact. energy: -0.725 local terms energy: -61.164813 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -9.802 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 1.938 (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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -174.242069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.242069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.232831 (E_RNA) where: Base-Base interactions energy: -110.594 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.468 local terms energy: -66.170927 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 2.991 (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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -174.421670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.458681 (E_RNA) where: Base-Base interactions energy: -115.581 where: short stacking energy: -58.901 Base-Backbone interact. energy: -0.001 local terms energy: -61.990257 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -164.798571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.798571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.839382 (E_RNA) where: Base-Base interactions energy: -102.839 where: short stacking energy: -47.934 Base-Backbone interact. energy: -0.048 local terms energy: -65.953070 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 4.041 (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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -161.934624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.934624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.711432 (E_RNA) where: Base-Base interactions energy: -98.044 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.003 local terms energy: -69.155369 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -157.483795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.483795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.581577 (E_RNA) where: Base-Base interactions energy: -108.454 where: short stacking energy: -55.351 Base-Backbone interact. energy: -0.001 local terms energy: -53.413720 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -147.112455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.112455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.771814 (E_RNA) where: Base-Base interactions energy: -86.948 where: short stacking energy: -42.534 Base-Backbone interact. energy: -0.975 local terms energy: -63.556253 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -123.778097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.778097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.428263 (E_RNA) where: Base-Base interactions energy: -77.497 where: short stacking energy: -28.710 Base-Backbone interact. energy: -0.065 local terms energy: -53.444222 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -100.449933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.229125 (E_RNA) where: Base-Base interactions energy: -72.881 where: short stacking energy: -29.549 Base-Backbone interact. energy: -0.347 local terms energy: -38.474633 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -2.219 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -180.122127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.122127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.418918 (E_RNA) where: Base-Base interactions energy: -113.027 where: short stacking energy: -54.268 Base-Backbone interact. energy: -0.007 local terms energy: -72.384694 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 5.297 (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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -169.412354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.412354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.450847 (E_RNA) where: Base-Base interactions energy: -106.777 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.000 local terms energy: -64.278539 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 1.038 (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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -163.405770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.405770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.296631 (E_RNA) where: Base-Base interactions energy: -106.056 where: short stacking energy: -52.379 Base-Backbone interact. energy: -0.242 local terms energy: -63.426501 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -171.346069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.346069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.132295 (E_RNA) where: Base-Base interactions energy: -110.866 where: short stacking energy: -50.099 Base-Backbone interact. energy: -0.407 local terms energy: -61.936501 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 1.786 (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: 287 Temperature: 1.100000 Total energy: -172.281225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.281225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.828455 (E_RNA) where: Base-Base interactions energy: -113.987 where: short stacking energy: -49.327 Base-Backbone interact. energy: -0.009 local terms energy: -62.914720 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -164.530277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.530277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.727165 (E_RNA) where: Base-Base interactions energy: -102.875 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.141 local terms energy: -63.710798 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -9.133 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 2.197 (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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -147.069460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.069460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.881374 (E_RNA) where: Base-Base interactions energy: -93.699 where: short stacking energy: -42.264 Base-Backbone interact. energy: -0.422 local terms energy: -56.761135 where: bonds (distance) C4'-P energy: -3.742 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 3.812 (S_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: 287 Temperature: 1.250000 Total energy: -121.670961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.286073 (E_RNA) where: Base-Base interactions energy: -82.320 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.034 local terms energy: -57.492631 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 16.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -134.952235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.952235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.779365 (E_RNA) where: Base-Base interactions energy: -86.158 where: short stacking energy: -43.276 Base-Backbone interact. energy: -0.155 local terms energy: -56.466341 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -104.403293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.403293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.554157 (E_RNA) where: Base-Base interactions energy: -68.208 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.083 local terms energy: -41.262422 where: bonds (distance) C4'-P energy: -6.037 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -2.257 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -178.735266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.735266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.838976 (E_RNA) where: Base-Base interactions energy: -126.060 where: short stacking energy: -55.021 Base-Backbone interact. energy: -0.261 local terms energy: -59.517869 where: bonds (distance) C4'-P energy: -5.692 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -18.490 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -185.177625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.177625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.299217 (E_RNA) where: Base-Base interactions energy: -117.023 where: short stacking energy: -57.999 Base-Backbone interact. energy: -0.002 local terms energy: -69.274606 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 1.122 (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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -172.046358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.046358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.360417 (E_RNA) where: Base-Base interactions energy: -105.944 where: short stacking energy: -57.005 Base-Backbone interact. energy: -0.607 local terms energy: -67.878979 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -156.944438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.944438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.829368 (E_RNA) where: Base-Base interactions energy: -97.928 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.066 local terms energy: -64.434501 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -163.700312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.700312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.492150 (E_RNA) where: Base-Base interactions energy: -101.726 where: short stacking energy: -49.323 Base-Backbone interact. energy: -0.412 local terms energy: -63.611237 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -9.214 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -151.464389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.464389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.388855 (E_RNA) where: Base-Base interactions energy: -96.968 where: short stacking energy: -41.693 Base-Backbone interact. energy: -0.094 local terms energy: -61.774483 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -136.327045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.327045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.567254 (E_RNA) where: Base-Base interactions energy: -91.609 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.001 local terms energy: -60.546923 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 15.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -137.710021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.710021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.730629 (E_RNA) where: Base-Base interactions energy: -82.570 where: short stacking energy: -35.147 Base-Backbone interact. energy: -0.298 local terms energy: -58.862530 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -136.571220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.571220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.505268 (E_RNA) where: Base-Base interactions energy: -90.735 where: short stacking energy: -44.208 Base-Backbone interact. energy: -0.022 local terms energy: -50.463288 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -123.074109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.074109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.083277 (E_RNA) where: Base-Base interactions energy: -80.431 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.050 local terms energy: -47.602426 where: bonds (distance) C4'-P energy: -7.459 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -181.701391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.701391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.333282 (E_RNA) where: Base-Base interactions energy: -116.488 where: short stacking energy: -53.137 Base-Backbone interact. energy: -0.000 local terms energy: -71.003348 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -186.436453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.436453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.732644 (E_RNA) where: Base-Base interactions energy: -122.208 where: short stacking energy: -56.406 Base-Backbone interact. energy: -0.000 local terms energy: -65.563223 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -175.224712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.224712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.374190 (E_RNA) where: Base-Base interactions energy: -114.090 where: short stacking energy: -58.888 Base-Backbone interact. energy: -0.004 local terms energy: -65.280094 where: bonds (distance) C4'-P energy: -8.174 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -178.825566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.825566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.136600 (E_RNA) where: Base-Base interactions energy: -113.587 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.000 local terms energy: -67.440569 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -151.268112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.268112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.510915 (E_RNA) where: Base-Base interactions energy: -96.866 where: short stacking energy: -45.966 Base-Backbone interact. energy: -0.613 local terms energy: -57.406535 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -139.322579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.322579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.485769 (E_RNA) where: Base-Base interactions energy: -95.387 where: short stacking energy: -46.238 Base-Backbone interact. energy: -0.003 local terms energy: -62.095141 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 18.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -128.715658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.715658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.356635 (E_RNA) where: Base-Base interactions energy: -79.979 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.577 local terms energy: -53.800107 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -11.383 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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -128.951759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.951759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.288372 (E_RNA) where: Base-Base interactions energy: -85.879 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.074 local terms energy: -54.335179 where: bonds (distance) C4'-P energy: -9.072 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -124.842816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.842816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.346880 (E_RNA) where: Base-Base interactions energy: -75.054 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.114 local terms energy: -55.459964 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -124.678412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.678412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.885330 (E_RNA) where: Base-Base interactions energy: -76.672 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.001 local terms energy: -55.742029 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 7.207 (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: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -174.667744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.667744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.685598 (E_RNA) where: Base-Base interactions energy: -116.151 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.004 local terms energy: -60.915718 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -166.919267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.919267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.951320 (E_RNA) where: Base-Base interactions energy: -109.808 where: short stacking energy: -52.181 Base-Backbone interact. energy: -0.525 local terms energy: -60.619013 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -16.013 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -175.121871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.121871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.552901 (E_RNA) where: Base-Base interactions energy: -111.007 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.382 local terms energy: -65.327910 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 1.431 (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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -178.146087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.146087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.306345 (E_RNA) where: Base-Base interactions energy: -109.443 where: short stacking energy: -57.298 Base-Backbone interact. energy: -0.649 local terms energy: -69.214346 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -142.877392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.877392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.687473 (E_RNA) where: Base-Base interactions energy: -103.323 where: short stacking energy: -38.391 Base-Backbone interact. energy: -0.369 local terms energy: -58.850946 where: bonds (distance) C4'-P energy: -5.557 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 16.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -167.274125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.274125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.209157 (E_RNA) where: Base-Base interactions energy: -104.166 where: short stacking energy: -46.212 Base-Backbone interact. energy: -0.725 local terms energy: -68.083635 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -155.021015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.021015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.760485 (E_RNA) where: Base-Base interactions energy: -106.557 where: short stacking energy: -50.179 Base-Backbone interact. energy: -0.019 local terms energy: -55.551166 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -3.041 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -128.454097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.454097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.993831 (E_RNA) where: Base-Base interactions energy: -86.178 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.574 local terms energy: -53.419763 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -128.444729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.444729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.427689 (E_RNA) where: Base-Base interactions energy: -85.530 where: short stacking energy: -34.540 Base-Backbone interact. energy: -1.087 local terms energy: -48.568447 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -119.355921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.355921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.195402 (E_RNA) where: Base-Base interactions energy: -71.472 where: short stacking energy: -35.498 Base-Backbone interact. energy: -0.004 local terms energy: -56.719695 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 8.839 (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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -177.301667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.301667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.228993 (E_RNA) where: Base-Base interactions energy: -109.368 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.100 local terms energy: -72.761597 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 4.927 (S_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: 291 Temperature: 0.950000 Total energy: -180.029715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.029715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.649645 (E_RNA) where: Base-Base interactions energy: -116.172 where: short stacking energy: -56.714 Base-Backbone interact. energy: -0.076 local terms energy: -66.399215 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -167.958813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.958813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.273086 (E_RNA) where: Base-Base interactions energy: -107.973 where: short stacking energy: -50.286 Base-Backbone interact. energy: -0.455 local terms energy: -66.845060 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -17.719 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -160.270168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.270168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.681851 (E_RNA) where: Base-Base interactions energy: -96.188 where: short stacking energy: -53.962 Base-Backbone interact. energy: -0.001 local terms energy: -66.493021 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 2.412 (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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -138.457301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.457301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.489731 (E_RNA) where: Base-Base interactions energy: -96.933 where: short stacking energy: -44.091 Base-Backbone interact. energy: -0.212 local terms energy: -56.820456 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 15.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -157.898477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.898477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.549167 (E_RNA) where: Base-Base interactions energy: -99.486 where: short stacking energy: -38.456 Base-Backbone interact. energy: -0.002 local terms energy: -62.061887 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -13.244 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -156.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.559708 (E_RNA) where: Base-Base interactions energy: -107.797 where: short stacking energy: -49.654 Base-Backbone interact. energy: 0.888 local terms energy: -58.650113 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 9.389 (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: 291 Temperature: 1.250000 Total energy: -112.226254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.226254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.749942 (E_RNA) where: Base-Base interactions energy: -78.829 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.555 local terms energy: -45.588031 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -6.536 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -9.678 Dist. restrs. and SS energy: 12.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -124.926831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.926831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.601886 (E_RNA) where: Base-Base interactions energy: -73.362 where: short stacking energy: -32.687 Base-Backbone interact. energy: -0.005 local terms energy: -56.235328 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 4.675 (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: 291 Temperature: 1.350000 Total energy: -137.729597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.729597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.001351 (E_RNA) where: Base-Base interactions energy: -92.017 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.149 local terms energy: -54.549499 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -9.765 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -185.430605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.430605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.742918 (E_RNA) where: Base-Base interactions energy: -116.945 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.396 local terms energy: -69.616328 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 1.312 (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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -179.816912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.816912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.638207 (E_RNA) where: Base-Base interactions energy: -111.389 where: short stacking energy: -60.458 Base-Backbone interact. energy: -0.000 local terms energy: -70.249492 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -161.835257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.835257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.717500 (E_RNA) where: Base-Base interactions energy: -104.142 where: short stacking energy: -53.219 Base-Backbone interact. energy: -0.024 local terms energy: -63.134853 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -172.840262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.840262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.885168 (E_RNA) where: Base-Base interactions energy: -103.887 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.757 local terms energy: -70.240480 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -17.380 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -161.610732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.610732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.673238 (E_RNA) where: Base-Base interactions energy: -101.775 where: short stacking energy: -47.957 Base-Backbone interact. energy: -0.007 local terms energy: -64.115791 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -141.810355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.810355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.101066 (E_RNA) where: Base-Base interactions energy: -85.669 where: short stacking energy: -31.312 Base-Backbone interact. energy: -0.031 local terms energy: -63.762601 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -145.118519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.118519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.730742 (E_RNA) where: Base-Base interactions energy: -98.304 where: short stacking energy: -42.603 Base-Backbone interact. energy: -0.003 local terms energy: -55.682848 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -135.960551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.960551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.768513 (E_RNA) where: Base-Base interactions energy: -91.641 where: short stacking energy: -45.871 Base-Backbone interact. energy: -0.002 local terms energy: -52.643250 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -122.413364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.413364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.129942 (E_RNA) where: Base-Base interactions energy: -74.332 where: short stacking energy: -28.441 Base-Backbone interact. energy: -0.023 local terms energy: -55.125058 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -134.471833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.471833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.269367 (E_RNA) where: Base-Base interactions energy: -88.231 where: short stacking energy: -37.607 Base-Backbone interact. energy: -0.140 local terms energy: -54.956025 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -187.674669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.674669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.663431 (E_RNA) where: Base-Base interactions energy: -117.972 where: short stacking energy: -59.648 Base-Backbone interact. energy: -0.001 local terms energy: -70.997634 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -171.049861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.049861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.852381 (E_RNA) where: Base-Base interactions energy: -105.543 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.115 local terms energy: -67.771344 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -178.721450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.721450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.752015 (E_RNA) where: Base-Base interactions energy: -111.236 where: short stacking energy: -56.195 Base-Backbone interact. energy: -0.001 local terms energy: -69.514970 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 2.031 (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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -169.498691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.498691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.967714 (E_RNA) where: Base-Base interactions energy: -107.507 where: short stacking energy: -53.497 Base-Backbone interact. energy: -0.000 local terms energy: -64.554764 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -161.261453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.261453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.006439 (E_RNA) where: Base-Base interactions energy: -108.146 where: short stacking energy: -44.397 Base-Backbone interact. energy: -0.011 local terms energy: -55.848563 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 2.745 (S_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: 293 Temperature: 1.150000 Total energy: -157.565402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.565402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.779642 (E_RNA) where: Base-Base interactions energy: -100.049 where: short stacking energy: -47.549 Base-Backbone interact. energy: -0.020 local terms energy: -62.710906 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 5.214 (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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -137.810350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.810350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.277686 (E_RNA) where: Base-Base interactions energy: -100.273 where: short stacking energy: -38.707 Base-Backbone interact. energy: -0.229 local terms energy: -43.776418 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -2.689 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 6.467 (S_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: 1.250000 Total energy: -133.325104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.325104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.274280 (E_RNA) where: Base-Base interactions energy: -85.782 where: short stacking energy: -43.630 Base-Backbone interact. energy: -1.291 local terms energy: -54.201352 where: bonds (distance) C4'-P energy: -7.479 bonds (distance) P-C4' energy: -10.347 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 7.949 (S_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: 1.300000 Total energy: -139.351270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.351270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.562354 (E_RNA) where: Base-Base interactions energy: -86.906 where: short stacking energy: -44.443 Base-Backbone interact. energy: -0.003 local terms energy: -59.653759 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -109.917864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.917864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.305350 (E_RNA) where: Base-Base interactions energy: -71.526 where: short stacking energy: -29.611 Base-Backbone interact. energy: 0.100 local terms energy: -48.745152 where: bonds (distance) C4'-P energy: -7.417 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 9.387 (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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -183.563904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.563904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.105206 (E_RNA) where: Base-Base interactions energy: -113.607 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.001 local terms energy: -71.523058 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -177.475983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.475983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.562785 (E_RNA) where: Base-Base interactions energy: -110.805 where: short stacking energy: -55.505 Base-Backbone interact. energy: -0.156 local terms energy: -71.963188 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -176.165388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.165388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.191609 (E_RNA) where: Base-Base interactions energy: -112.795 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.002 local terms energy: -67.394725 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 4.026 (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: 294 Temperature: 1.050000 Total energy: -168.886989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.886989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.720264 (E_RNA) where: Base-Base interactions energy: -110.040 where: short stacking energy: -49.543 Base-Backbone interact. energy: -0.025 local terms energy: -66.793026 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -161.521788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.521788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.438909 (E_RNA) where: Base-Base interactions energy: -98.888 where: short stacking energy: -50.796 Base-Backbone interact. energy: -0.001 local terms energy: -64.549656 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -18.775 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -131.688628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.688628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.203215 (E_RNA) where: Base-Base interactions energy: -81.414 where: short stacking energy: -38.828 Base-Backbone interact. energy: -0.285 local terms energy: -55.522264 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -151.765751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.765751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.736542 (E_RNA) where: Base-Base interactions energy: -99.567 where: short stacking energy: -51.230 Base-Backbone interact. energy: -0.016 local terms energy: -56.523717 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -135.093866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.093866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.857570 (E_RNA) where: Base-Base interactions energy: -88.902 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.077 local terms energy: -52.878551 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -9.825 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -10.174 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -116.892443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.892443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.573375 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.400 local terms energy: -43.109636 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -2.264 tors. eta vs tors. theta energy: -10.500 Dist. restrs. and SS energy: 8.681 (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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -130.215124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.215124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.226130 (E_RNA) where: Base-Base interactions energy: -83.120 where: short stacking energy: -32.076 Base-Backbone interact. energy: -0.002 local terms energy: -55.104058 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 8.011 (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: 295 Temperature: 0.900000 Total energy: -183.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.512487 (E_RNA) where: Base-Base interactions energy: -113.232 where: short stacking energy: -56.328 Base-Backbone interact. energy: -0.486 local terms energy: -72.455253 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -183.585704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.585704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.404191 (E_RNA) where: Base-Base interactions energy: -119.789 where: short stacking energy: -60.147 Base-Backbone interact. energy: -0.613 local terms energy: -65.002258 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -7.862 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -176.805410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.805410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.096516 (E_RNA) where: Base-Base interactions energy: -110.136 where: short stacking energy: -50.627 Base-Backbone interact. energy: -0.765 local terms energy: -69.619488 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -166.881299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.358565 (E_RNA) where: Base-Base interactions energy: -112.500 where: short stacking energy: -51.516 Base-Backbone interact. energy: -0.365 local terms energy: -56.689233 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -170.322318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.322318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.528754 (E_RNA) where: Base-Base interactions energy: -109.343 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.192 local terms energy: -63.993464 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -14.195 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -163.445382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.445382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.798717 (E_RNA) where: Base-Base interactions energy: -105.100 where: short stacking energy: -47.899 Base-Backbone interact. energy: -0.000 local terms energy: -64.653662 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -148.197986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.197986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.033946 (E_RNA) where: Base-Base interactions energy: -92.006 where: short stacking energy: -48.058 Base-Backbone interact. energy: -0.001 local terms energy: -63.026961 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -133.378992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.378992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581656 (E_RNA) where: Base-Base interactions energy: -86.524 where: short stacking energy: -43.916 Base-Backbone interact. energy: -0.084 local terms energy: -51.973653 where: bonds (distance) C4'-P energy: -5.701 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -15.170 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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -124.072377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.072377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.445972 (E_RNA) where: Base-Base interactions energy: -77.278 where: short stacking energy: -32.873 Base-Backbone interact. energy: 0.601 local terms energy: -56.037705 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -9.421 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 8.374 (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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -144.243981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.243981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.607957 (E_RNA) where: Base-Base interactions energy: -94.300 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.024 local terms energy: -55.284478 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -180.252998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.252998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.744799 (E_RNA) where: Base-Base interactions energy: -112.684 where: short stacking energy: -57.183 Base-Backbone interact. energy: -0.000 local terms energy: -71.009733 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -180.527396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.527396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.766284 (E_RNA) where: Base-Base interactions energy: -118.825 where: short stacking energy: -55.824 Base-Backbone interact. energy: -0.001 local terms energy: -63.013154 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -173.933559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.933559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.664820 (E_RNA) where: Base-Base interactions energy: -111.636 where: short stacking energy: -51.924 Base-Backbone interact. energy: -0.701 local terms energy: -64.327410 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 2.731 (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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -164.623546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.623546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.408592 (E_RNA) where: Base-Base interactions energy: -105.305 where: short stacking energy: -48.143 Base-Backbone interact. energy: -0.000 local terms energy: -62.605700 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -172.112361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.112361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.071305 (E_RNA) where: Base-Base interactions energy: -109.467 where: short stacking energy: -50.627 Base-Backbone interact. energy: -0.724 local terms energy: -66.797921 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -141.850611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.850611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.967246 (E_RNA) where: Base-Base interactions energy: -98.014 where: short stacking energy: -36.935 Base-Backbone interact. energy: -0.195 local terms energy: -51.506656 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -144.362597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.362597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.875350 (E_RNA) where: Base-Base interactions energy: -92.648 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.104 local terms energy: -58.182970 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -6.784 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -127.481753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.481753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.338408 (E_RNA) where: Base-Base interactions energy: -84.718 where: short stacking energy: -35.898 Base-Backbone interact. energy: -0.012 local terms energy: -52.537974 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -119.212285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.212285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.420340 (E_RNA) where: Base-Base interactions energy: -79.743 where: short stacking energy: -40.729 Base-Backbone interact. energy: -0.338 local terms energy: -51.288195 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -108.386976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.386976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.098222 (E_RNA) where: Base-Base interactions energy: -71.891 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.164 local terms energy: -44.043208 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -4.683 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -13.206 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -180.228816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.228816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.434485 (E_RNA) where: Base-Base interactions energy: -113.949 where: short stacking energy: -56.084 Base-Backbone interact. energy: -0.004 local terms energy: -67.589267 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -183.296920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.296920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.889002 (E_RNA) where: Base-Base interactions energy: -113.434 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.000 local terms energy: -71.710083 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -174.992088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.992088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.423464 (E_RNA) where: Base-Base interactions energy: -106.994 where: short stacking energy: -54.706 Base-Backbone interact. energy: -0.023 local terms energy: -69.406589 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -161.923358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.923358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.213487 (E_RNA) where: Base-Base interactions energy: -103.332 where: short stacking energy: -53.231 Base-Backbone interact. energy: -0.001 local terms energy: -61.880318 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 3.290 (S_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: 297 Temperature: 1.100000 Total energy: -144.459134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.459134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.200559 (E_RNA) where: Base-Base interactions energy: -93.796 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.116 local terms energy: -61.288164 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -131.804314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.804314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.043079 (E_RNA) where: Base-Base interactions energy: -84.747 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.004 local terms energy: -56.011317 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -161.676811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.676811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.771679 (E_RNA) where: Base-Base interactions energy: -99.475 where: short stacking energy: -45.614 Base-Backbone interact. energy: -0.578 local terms energy: -63.717801 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 2.095 (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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -132.330390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.330390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.103639 (E_RNA) where: Base-Base interactions energy: -79.732 where: short stacking energy: -38.462 Base-Backbone interact. energy: 0.587 local terms energy: -58.957967 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -12.995 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -110.243225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.243225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.536943 (E_RNA) where: Base-Base interactions energy: -80.200 where: short stacking energy: -29.538 Base-Backbone interact. energy: -0.021 local terms energy: -44.692511 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -6.495 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 12.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -136.225489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.225489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.546612 (E_RNA) where: Base-Base interactions energy: -90.592 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.053 local terms energy: -48.708253 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -189.771551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.771551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.496860 (E_RNA) where: Base-Base interactions energy: -119.542 where: short stacking energy: -60.844 Base-Backbone interact. energy: -0.415 local terms energy: -70.571970 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 0.725 (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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -174.823582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.823582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.442815 (E_RNA) where: Base-Base interactions energy: -117.621 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.001 local terms energy: -58.820785 where: bonds (distance) C4'-P energy: -8.104 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 1.619 (S_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: 298 Temperature: 1.000000 Total energy: -179.754035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.754035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.290585 (E_RNA) where: Base-Base interactions energy: -111.393 where: short stacking energy: -55.258 Base-Backbone interact. energy: -0.005 local terms energy: -71.406129 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -159.577211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.577211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.947987 (E_RNA) where: Base-Base interactions energy: -102.343 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.000 local terms energy: -59.530078 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -157.276337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.276337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.794406 (E_RNA) where: Base-Base interactions energy: -105.691 where: short stacking energy: -54.885 Base-Backbone interact. energy: -0.302 local terms energy: -54.329046 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -8.931 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -139.254795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.254795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.175997 (E_RNA) where: Base-Base interactions energy: -92.693 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.151 local terms energy: -52.332503 where: bonds (distance) C4'-P energy: -9.326 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -12.488 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: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -153.089313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.089313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.342007 (E_RNA) where: Base-Base interactions energy: -98.298 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.001 local terms energy: -60.825480 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -3.692 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -142.230195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.230195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.238404 (E_RNA) where: Base-Base interactions energy: -98.454 where: short stacking energy: -46.210 Base-Backbone interact. energy: -0.009 local terms energy: -53.000118 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -133.721456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.721456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.855162 (E_RNA) where: Base-Base interactions energy: -82.371 where: short stacking energy: -32.843 Base-Backbone interact. energy: -0.012 local terms energy: -55.934080 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -8.759 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -127.601941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.601941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.831275 (E_RNA) where: Base-Base interactions energy: -83.930 where: short stacking energy: -38.896 Base-Backbone interact. energy: -0.005 local terms energy: -48.895876 where: bonds (distance) C4'-P energy: -5.363 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -13.233 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -186.043803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.043803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.813153 (E_RNA) where: Base-Base interactions energy: -119.090 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.722 local terms energy: -68.056595 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -182.892729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.892729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.746760 (E_RNA) where: Base-Base interactions energy: -117.018 where: short stacking energy: -48.166 Base-Backbone interact. energy: -0.412 local terms energy: -66.317088 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -182.536192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.536192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.360812 (E_RNA) where: Base-Base interactions energy: -116.995 where: short stacking energy: -53.273 Base-Backbone interact. energy: -0.000 local terms energy: -67.602867 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 1.825 (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: 299 Temperature: 1.050000 Total energy: -170.067410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.067410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.658380 (E_RNA) where: Base-Base interactions energy: -112.582 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.381 local terms energy: -62.516304 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -176.460045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.460045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.226698 (E_RNA) where: Base-Base interactions energy: -114.383 where: short stacking energy: -56.232 Base-Backbone interact. energy: -0.166 local terms energy: -66.564600 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -163.887854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.887854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.952072 (E_RNA) where: Base-Base interactions energy: -104.647 where: short stacking energy: -53.139 Base-Backbone interact. energy: -0.746 local terms energy: -60.608777 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -3.140 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -149.800653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.800653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.311899 (E_RNA) where: Base-Base interactions energy: -93.028 where: short stacking energy: -42.035 Base-Backbone interact. energy: -0.001 local terms energy: -59.699354 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -132.489213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.489213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.504247 (E_RNA) where: Base-Base interactions energy: -87.180 where: short stacking energy: -38.625 Base-Backbone interact. energy: -0.028 local terms energy: -48.438654 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -7.798 flat angles C4'-P-C4' energy: -6.348 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 3.015 (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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -136.926385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.926385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.078140 (E_RNA) where: Base-Base interactions energy: -83.198 where: short stacking energy: -39.768 Base-Backbone interact. energy: -0.491 local terms energy: -59.263163 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -135.535031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.535031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.681527 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -44.719 Base-Backbone interact. energy: -0.983 local terms energy: -49.076273 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -9.254 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -3.188 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 8.146 (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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -184.301549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.301549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.017187 (E_RNA) where: Base-Base interactions energy: -115.728 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.002 local terms energy: -69.287261 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -183.617750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.617750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.545064 (E_RNA) where: Base-Base interactions energy: -112.206 where: short stacking energy: -53.588 Base-Backbone interact. energy: -1.190 local terms energy: -72.148814 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 1.927 (S_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: 300 Temperature: 1.000000 Total energy: -169.877083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.877083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.505852 (E_RNA) where: Base-Base interactions energy: -115.465 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.003 local terms energy: -59.037758 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 4.629 (S_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: 300 Temperature: 1.050000 Total energy: -167.479013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.479013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.467225 (E_RNA) where: Base-Base interactions energy: -105.043 where: short stacking energy: -51.255 Base-Backbone interact. energy: -0.731 local terms energy: -64.693303 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -9.857 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 2.988 (S_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: 300 Temperature: 1.100000 Total energy: -153.179371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.179371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.893227 (E_RNA) where: Base-Base interactions energy: -99.961 where: short stacking energy: -51.565 Base-Backbone interact. energy: -0.095 local terms energy: -55.975885 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -9.272 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -165.791123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.791123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.272721 (E_RNA) where: Base-Base interactions energy: -105.201 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.000 local terms energy: -66.103778 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -135.071399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.071399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.316674 (E_RNA) where: Base-Base interactions energy: -84.099 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.392 local terms energy: -56.482797 where: bonds (distance) C4'-P energy: -9.230 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -117.095160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.095160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.512373 (E_RNA) where: Base-Base interactions energy: -76.292 where: short stacking energy: -34.633 Base-Backbone interact. energy: -0.328 local terms energy: -45.891996 where: bonds (distance) C4'-P energy: -7.587 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 5.417 (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: 300 Temperature: 1.300000 Total energy: -138.387315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.387315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.511761 (E_RNA) where: Base-Base interactions energy: -92.658 where: short stacking energy: -42.597 Base-Backbone interact. energy: -0.074 local terms energy: -48.816057 where: bonds (distance) C4'-P energy: -6.601 bonds (distance) P-C4' energy: -8.945 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -114.828151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.828151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.187808 (E_RNA) where: Base-Base interactions energy: -66.075 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.099 local terms energy: -56.557873 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -179.106760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.106760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.732950 (E_RNA) where: Base-Base interactions energy: -109.461 where: short stacking energy: -52.555 Base-Backbone interact. energy: -0.000 local terms energy: -71.675862 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -179.918344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.918344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.358483 (E_RNA) where: Base-Base interactions energy: -120.374 where: short stacking energy: -55.302 Base-Backbone interact. energy: -0.122 local terms energy: -63.862363 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -15.785 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -170.367293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.367293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.733802 (E_RNA) where: Base-Base interactions energy: -111.479 where: short stacking energy: -51.295 Base-Backbone interact. energy: -0.362 local terms energy: -67.033928 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -169.201766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.201766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.457784 (E_RNA) where: Base-Base interactions energy: -108.979 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.001 local terms energy: -65.915797 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 4.256 (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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -165.657861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.657861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.010464 (E_RNA) where: Base-Base interactions energy: -108.112 where: short stacking energy: -58.026 Base-Backbone interact. energy: -0.212 local terms energy: -59.355771 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -159.196349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.196349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.183506 (E_RNA) where: Base-Base interactions energy: -100.179 where: short stacking energy: -44.480 Base-Backbone interact. energy: -0.001 local terms energy: -63.094581 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -147.344644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.344644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.283667 (E_RNA) where: Base-Base interactions energy: -97.478 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.526 local terms energy: -54.278908 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -12.644 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -125.514159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.514159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.043996 (E_RNA) where: Base-Base interactions energy: -81.787 where: short stacking energy: -34.443 Base-Backbone interact. energy: -0.314 local terms energy: -51.144692 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -113.773182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.773182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.233392 (E_RNA) where: Base-Base interactions energy: -74.039 where: short stacking energy: -43.800 Base-Backbone interact. energy: -0.055 local terms energy: -47.139695 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -9.934 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -130.145823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.145823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.009801 (E_RNA) where: Base-Base interactions energy: -87.417 where: short stacking energy: -36.838 Base-Backbone interact. energy: -0.154 local terms energy: -48.438449 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -4.783 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -13.215 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -182.199659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.199659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.875866 (E_RNA) where: Base-Base interactions energy: -113.106 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.000 local terms energy: -71.506854 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -179.528569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.528569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.476000 (E_RNA) where: Base-Base interactions energy: -114.463 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.042 local terms energy: -69.971139 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 4.947 (S_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: 302 Temperature: 1.000000 Total energy: -177.958882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.958882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.873377 (E_RNA) where: Base-Base interactions energy: -112.858 where: short stacking energy: -57.740 Base-Backbone interact. energy: -0.241 local terms energy: -66.604355 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -162.173034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.173034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.749046 (E_RNA) where: Base-Base interactions energy: -102.995 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.575 local terms energy: -60.484798 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -170.388537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.388537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.680292 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.003 local terms energy: -65.418977 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -10.176 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -155.896287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.896287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.646337 (E_RNA) where: Base-Base interactions energy: -103.341 where: short stacking energy: -53.630 Base-Backbone interact. energy: -0.000 local terms energy: -55.569751 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -134.734564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.734564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.767189 (E_RNA) where: Base-Base interactions energy: -100.031 where: short stacking energy: -42.687 Base-Backbone interact. energy: -1.218 local terms energy: -42.518623 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -7.433 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -131.839212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.839212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.330067 (E_RNA) where: Base-Base interactions energy: -85.116 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.099 local terms energy: -56.114696 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 9.491 (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: 302 Temperature: 1.300000 Total energy: -110.472581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.472581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.283766 (E_RNA) where: Base-Base interactions energy: -71.217 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.928 local terms energy: -48.138910 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 9.811 (S_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: 302 Temperature: 1.350000 Total energy: -106.683510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.683510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.134984 (E_RNA) where: Base-Base interactions energy: -68.553 where: short stacking energy: -25.770 Base-Backbone interact. energy: -0.045 local terms energy: -49.174225 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 10.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -188.833209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.833209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.482757 (E_RNA) where: Base-Base interactions energy: -121.471 where: short stacking energy: -58.244 Base-Backbone interact. energy: -0.000 local terms energy: -69.067344 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 1.650 (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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -187.103168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.103168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.234674 (E_RNA) where: Base-Base interactions energy: -120.084 where: short stacking energy: -55.007 Base-Backbone interact. energy: -0.615 local terms energy: -67.706860 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 1.132 (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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -166.007297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.007297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.221887 (E_RNA) where: Base-Base interactions energy: -104.100 where: short stacking energy: -46.751 Base-Backbone interact. energy: 0.069 local terms energy: -66.042124 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -161.292872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.292872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.983694 (E_RNA) where: Base-Base interactions energy: -97.970 where: short stacking energy: -48.804 Base-Backbone interact. energy: -0.001 local terms energy: -66.012939 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -16.970 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -151.293915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.293915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.015391 (E_RNA) where: Base-Base interactions energy: -97.383 where: short stacking energy: -46.244 Base-Backbone interact. energy: -0.082 local terms energy: -58.336665 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -6.698 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -162.991570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.991570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.701932 (E_RNA) where: Base-Base interactions energy: -102.011 where: short stacking energy: -49.181 Base-Backbone interact. energy: 0.011 local terms energy: -64.303284 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 2.710 (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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -133.219625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.219625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.911537 (E_RNA) where: Base-Base interactions energy: -85.188 where: short stacking energy: -45.272 Base-Backbone interact. energy: -0.087 local terms energy: -52.636083 where: bonds (distance) C4'-P energy: -6.791 bonds (distance) P-C4' energy: -8.751 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 4.692 (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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -124.707153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.707153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.554078 (E_RNA) where: Base-Base interactions energy: -77.234 where: short stacking energy: -36.972 Base-Backbone interact. energy: -0.108 local terms energy: -54.212063 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 6.847 (S_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: 303 Temperature: 1.300000 Total energy: -135.753100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.753100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.721192 (E_RNA) where: Base-Base interactions energy: -95.224 where: short stacking energy: -46.124 Base-Backbone interact. energy: -0.083 local terms energy: -44.414181 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -3.735 flat angles P-C4'-P energy: 0.398 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 3.968 (S_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: 303 Temperature: 1.350000 Total energy: -105.435355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.435355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.853613 (E_RNA) where: Base-Base interactions energy: -63.653 where: short stacking energy: -22.851 Base-Backbone interact. energy: -0.040 local terms energy: -51.161081 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -188.637316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.637316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.032638 (E_RNA) where: Base-Base interactions energy: -115.522 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.293 local terms energy: -74.308918 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -185.691378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.691378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.070856 (E_RNA) where: Base-Base interactions energy: -114.930 where: short stacking energy: -55.082 Base-Backbone interact. energy: -0.012 local terms energy: -72.467932 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 1.379 (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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -180.579046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.579046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.337412 (E_RNA) where: Base-Base interactions energy: -113.787 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.099 local terms energy: -70.494795 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -165.929514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.929514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.293233 (E_RNA) where: Base-Base interactions energy: -111.010 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.334 local terms energy: -57.727753 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -6.186 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -163.561450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.561450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.050554 (E_RNA) where: Base-Base interactions energy: -107.039 where: short stacking energy: -48.931 Base-Backbone interact. energy: -0.000 local terms energy: -59.011821 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 2.489 (S_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: 304 Temperature: 1.150000 Total energy: -147.078508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.078508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.299330 (E_RNA) where: Base-Base interactions energy: -90.842 where: short stacking energy: -46.341 Base-Backbone interact. energy: -0.634 local terms energy: -59.019873 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -152.833810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.833810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.230184 (E_RNA) where: Base-Base interactions energy: -99.017 where: short stacking energy: -49.375 Base-Backbone interact. energy: -0.148 local terms energy: -58.592304 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -2.229 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -133.459956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.459956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.353238 (E_RNA) where: Base-Base interactions energy: -89.041 where: short stacking energy: -36.277 Base-Backbone interact. energy: -0.026 local terms energy: -48.285641 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -7.663 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 3.893 (S_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: 304 Temperature: 1.300000 Total energy: -128.925503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.925503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.892478 (E_RNA) where: Base-Base interactions energy: -79.222 where: short stacking energy: -26.299 Base-Backbone interact. energy: -0.132 local terms energy: -53.571703 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 3.967 (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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -89.739746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.739746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.867731 (E_RNA) where: Base-Base interactions energy: -61.928 where: short stacking energy: -15.121 Base-Backbone interact. energy: 0.998 local terms energy: -44.529108 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 15.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -179.319757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.319757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.329110 (E_RNA) where: Base-Base interactions energy: -115.633 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.400 local terms energy: -65.256525 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -182.279891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.279891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.133899 (E_RNA) where: Base-Base interactions energy: -122.090 where: short stacking energy: -53.639 Base-Backbone interact. energy: -0.019 local terms energy: -64.025069 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -172.202574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.202574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.276678 (E_RNA) where: Base-Base interactions energy: -103.068 where: short stacking energy: -47.718 Base-Backbone interact. energy: -0.798 local terms energy: -72.002941 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -168.220650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.220650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.372145 (E_RNA) where: Base-Base interactions energy: -104.041 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.005 local terms energy: -67.320264 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -171.418581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.418581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.650022 (E_RNA) where: Base-Base interactions energy: -104.046 where: short stacking energy: -55.347 Base-Backbone interact. energy: -0.002 local terms energy: -70.305348 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -148.124062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.124062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.316593 (E_RNA) where: Base-Base interactions energy: -94.135 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.008 local terms energy: -59.155068 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -154.079503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.079503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.198469 (E_RNA) where: Base-Base interactions energy: -94.920 where: short stacking energy: -45.257 Base-Backbone interact. energy: -0.126 local terms energy: -64.518068 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -138.892840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.892840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.070133 (E_RNA) where: Base-Base interactions energy: -82.592 where: short stacking energy: -43.451 Base-Backbone interact. energy: -0.004 local terms energy: -60.473426 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 4.177 (S_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: 305 Temperature: 1.300000 Total energy: -133.270152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.270152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.431787 (E_RNA) where: Base-Base interactions energy: -88.078 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.098 local terms energy: -52.255892 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -105.490478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.490478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.105267 (E_RNA) where: Base-Base interactions energy: -82.503 where: short stacking energy: -28.644 Base-Backbone interact. energy: 2.312 local terms energy: -33.914854 where: bonds (distance) C4'-P energy: -6.444 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -186.559676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.559676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.522035 (E_RNA) where: Base-Base interactions energy: -112.769 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.280 local terms energy: -75.472311 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -179.667334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.667334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.335557 (E_RNA) where: Base-Base interactions energy: -116.211 where: short stacking energy: -55.450 Base-Backbone interact. energy: -0.001 local terms energy: -67.971837 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -167.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.409788 (E_RNA) where: Base-Base interactions energy: -103.769 where: short stacking energy: -52.424 Base-Backbone interact. energy: -0.394 local terms energy: -68.246595 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -174.653835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.653835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.143033 (E_RNA) where: Base-Base interactions energy: -110.772 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.001 local terms energy: -66.628216 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 2.489 (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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -171.657794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.657794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.848210 (E_RNA) where: Base-Base interactions energy: -107.058 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.593 local terms energy: -65.242814 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -156.094069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.094069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.121685 (E_RNA) where: Base-Base interactions energy: -102.794 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.088 local terms energy: -57.181652 where: bonds (distance) C4'-P energy: -7.831 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -147.607074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.607074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.418082 (E_RNA) where: Base-Base interactions energy: -96.684 where: short stacking energy: -44.683 Base-Backbone interact. energy: -0.045 local terms energy: -55.689038 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -9.557 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 4.811 (S_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: 306 Temperature: 1.250000 Total energy: -154.676888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.676888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.668374 (E_RNA) where: Base-Base interactions energy: -97.299 where: short stacking energy: -45.315 Base-Backbone interact. energy: -0.410 local terms energy: -65.638913 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -119.019768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.019768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.205418 (E_RNA) where: Base-Base interactions energy: -86.335 where: short stacking energy: -44.643 Base-Backbone interact. energy: -0.036 local terms energy: -41.296004 where: bonds (distance) C4'-P energy: -8.390 bonds (distance) P-C4' energy: -4.415 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -104.564985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.564985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.352290 (E_RNA) where: Base-Base interactions energy: -56.313 where: short stacking energy: -25.716 Base-Backbone interact. energy: -0.133 local terms energy: -55.368011 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 6.787 (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: 307 Temperature: 0.900000 Total energy: -183.130617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.130617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.604775 (E_RNA) where: Base-Base interactions energy: -114.626 where: short stacking energy: -57.508 Base-Backbone interact. energy: -0.004 local terms energy: -69.974605 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -184.888457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.888457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.017491 (E_RNA) where: Base-Base interactions energy: -111.636 where: short stacking energy: -50.977 Base-Backbone interact. energy: -0.000 local terms energy: -75.381584 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 2.129 (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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -172.083559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.083559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.429611 (E_RNA) where: Base-Base interactions energy: -114.540 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.008 local terms energy: -63.881337 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 6.346 (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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -182.193431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.193431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.641454 (E_RNA) where: Base-Base interactions energy: -117.498 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.000 local terms energy: -66.554640 where: bonds (distance) C4'-P energy: -7.558 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -171.322211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.322211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.625720 (E_RNA) where: Base-Base interactions energy: -109.167 where: short stacking energy: -57.863 Base-Backbone interact. energy: -0.255 local terms energy: -66.284453 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -8.980 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -147.729919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.729919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.813850 (E_RNA) where: Base-Base interactions energy: -93.822 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.067 local terms energy: -60.924760 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -18.073 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -141.332643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.332643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.386362 (E_RNA) where: Base-Base interactions energy: -78.966 where: short stacking energy: -43.357 Base-Backbone interact. energy: -0.045 local terms energy: -67.375399 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 5.054 (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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -138.700049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.700049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.984307 (E_RNA) where: Base-Base interactions energy: -96.315 where: short stacking energy: -45.627 Base-Backbone interact. energy: -0.004 local terms energy: -46.949662 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -2.339 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -121.929650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.929650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.219842 (E_RNA) where: Base-Base interactions energy: -81.411 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.000 local terms energy: -45.808148 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -9.797 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 5.290 (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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -118.792302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.792302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.152391 (E_RNA) where: Base-Base interactions energy: -70.544 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.069 local terms energy: -56.412244 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 7.360 (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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -181.949623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.949623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.537127 (E_RNA) where: Base-Base interactions energy: -112.331 where: short stacking energy: -56.523 Base-Backbone interact. energy: -0.054 local terms energy: -71.311890 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 1.588 (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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -179.841055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.841055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.235995 (E_RNA) where: Base-Base interactions energy: -116.225 where: short stacking energy: -58.649 Base-Backbone interact. energy: -0.587 local terms energy: -64.424379 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -9.819 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 1.395 (S_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: 308 Temperature: 1.000000 Total energy: -183.417188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.417188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.424500 (E_RNA) where: Base-Base interactions energy: -115.138 where: short stacking energy: -53.853 Base-Backbone interact. energy: -0.000 local terms energy: -71.286382 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -172.475080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.475080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.226256 (E_RNA) where: Base-Base interactions energy: -102.205 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.000 local terms energy: -72.021029 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 1.751 (S_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: 308 Temperature: 1.100000 Total energy: -162.944352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.944352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.959437 (E_RNA) where: Base-Base interactions energy: -101.633 where: short stacking energy: -50.128 Base-Backbone interact. energy: -1.041 local terms energy: -63.285194 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 3.015 (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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -146.847068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.847068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.685951 (E_RNA) where: Base-Base interactions energy: -83.998 where: short stacking energy: -41.588 Base-Backbone interact. energy: -0.003 local terms energy: -65.685004 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 2.839 (S_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: 308 Temperature: 1.200000 Total energy: -168.574721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.574721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.085353 (E_RNA) where: Base-Base interactions energy: -101.318 where: short stacking energy: -52.532 Base-Backbone interact. energy: -0.007 local terms energy: -68.760061 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -153.695698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.695698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.009216 (E_RNA) where: Base-Base interactions energy: -103.443 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.298 local terms energy: -54.268576 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 4.314 (S_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: 308 Temperature: 1.300000 Total energy: -130.781642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.781642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.329070 (E_RNA) where: Base-Base interactions energy: -89.206 where: short stacking energy: -41.601 Base-Backbone interact. energy: -1.319 local terms energy: -44.804103 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -1.284 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -109.745656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.745656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.144783 (E_RNA) where: Base-Base interactions energy: -72.973 where: short stacking energy: -31.420 Base-Backbone interact. energy: -0.803 local terms energy: -44.705509 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -9.615 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 8.399 (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: 309 Temperature: 0.900000 Total energy: -179.322682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.322682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.608296 (E_RNA) where: Base-Base interactions energy: -114.531 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.001 local terms energy: -66.169758 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -169.872870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.872870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.642169 (E_RNA) where: Base-Base interactions energy: -105.157 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.591 local terms energy: -66.975573 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -180.324573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.324573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.366943 (E_RNA) where: Base-Base interactions energy: -107.974 where: short stacking energy: -50.533 Base-Backbone interact. energy: -0.000 local terms energy: -74.393280 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -173.128181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.128181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.671503 (E_RNA) where: Base-Base interactions energy: -106.998 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.000 local terms energy: -67.717052 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -171.262276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.262276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.891841 (E_RNA) where: Base-Base interactions energy: -109.659 where: short stacking energy: -49.699 Base-Backbone interact. energy: -0.196 local terms energy: -64.036824 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 2.630 (S_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: 309 Temperature: 1.150000 Total energy: -153.564001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.564001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.949018 (E_RNA) where: Base-Base interactions energy: -91.198 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.000 local terms energy: -65.750806 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -168.228772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.228772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.627720 (E_RNA) where: Base-Base interactions energy: -107.926 where: short stacking energy: -53.427 Base-Backbone interact. energy: -0.000 local terms energy: -65.696923 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -135.075915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.075915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.709426 (E_RNA) where: Base-Base interactions energy: -87.833 where: short stacking energy: -39.430 Base-Backbone interact. energy: 0.578 local terms energy: -56.557364 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -156.676518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.676518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.161238 (E_RNA) where: Base-Base interactions energy: -101.061 where: short stacking energy: -48.889 Base-Backbone interact. energy: -0.025 local terms energy: -60.074766 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -3.931 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -18.762 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -117.953137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.953137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.382641 (E_RNA) where: Base-Base interactions energy: -80.421 where: short stacking energy: -40.812 Base-Backbone interact. energy: -0.099 local terms energy: -46.863061 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -9.595 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 9.430 (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: 310 Temperature: 0.900000 Total energy: -183.882281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.882281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.342549 (E_RNA) where: Base-Base interactions energy: -120.555 where: short stacking energy: -56.309 Base-Backbone interact. energy: -0.001 local terms energy: -66.785905 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -176.107850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.107850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.386036 (E_RNA) where: Base-Base interactions energy: -111.323 where: short stacking energy: -49.015 Base-Backbone interact. energy: -1.255 local terms energy: -66.911855 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -167.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.773141 (E_RNA) where: Base-Base interactions energy: -112.827 where: short stacking energy: -55.501 Base-Backbone interact. energy: -0.403 local terms energy: -58.939314 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -166.125501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.125501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.791278 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -49.180 Base-Backbone interact. energy: -0.609 local terms energy: -61.262847 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 1.666 (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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -158.959163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.959163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.373816 (E_RNA) where: Base-Base interactions energy: -104.306 where: short stacking energy: -51.059 Base-Backbone interact. energy: -0.718 local terms energy: -60.350261 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -143.118772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.118772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.000727 (E_RNA) where: Base-Base interactions energy: -90.600 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.002 local terms energy: -57.398467 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -12.087 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: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -157.267036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.267036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.529235 (E_RNA) where: Base-Base interactions energy: -104.188 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.074 local terms energy: -56.266824 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -133.302435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.302435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.439056 (E_RNA) where: Base-Base interactions energy: -96.819 where: short stacking energy: -40.577 Base-Backbone interact. energy: -0.004 local terms energy: -48.615901 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -8.689 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 12.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -129.309373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.309373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.053159 (E_RNA) where: Base-Base interactions energy: -86.794 where: short stacking energy: -35.375 Base-Backbone interact. energy: -0.640 local terms energy: -47.618657 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -4.178 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -12.686 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -126.623394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.623394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.981464 (E_RNA) where: Base-Base interactions energy: -81.513 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.113 local terms energy: -52.356226 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -5.144 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. 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: 0.900000 Total energy: -186.584081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.584081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.383023 (E_RNA) where: Base-Base interactions energy: -117.347 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.786 local terms energy: -69.274992 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -178.933609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.280953 (E_RNA) where: Base-Base interactions energy: -115.527 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.000 local terms energy: -65.217790 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -164.726769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.726769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.673435 (E_RNA) where: Base-Base interactions energy: -105.290 where: short stacking energy: -50.752 Base-Backbone interact. energy: -0.008 local terms energy: -61.929341 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -174.333052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.333052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.150934 (E_RNA) where: Base-Base interactions energy: -111.066 where: short stacking energy: -51.502 Base-Backbone interact. energy: -0.471 local terms energy: -66.486108 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 2.818 (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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -164.734292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.734292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.241266 (E_RNA) where: Base-Base interactions energy: -100.531 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.001 local terms energy: -67.709917 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -18.844 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: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -133.852972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.852972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.373288 (E_RNA) where: Base-Base interactions energy: -87.484 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.738 local terms energy: -52.589267 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -8.428 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -153.157970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.157970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.062047 (E_RNA) where: Base-Base interactions energy: -95.240 where: short stacking energy: -50.442 Base-Backbone interact. energy: -0.009 local terms energy: -59.981602 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -124.214662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.214662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.628346 (E_RNA) where: Base-Base interactions energy: -72.574 where: short stacking energy: -32.215 Base-Backbone interact. energy: -0.242 local terms energy: -57.812729 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -119.980555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.980555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.462802 (E_RNA) where: Base-Base interactions energy: -78.875 where: short stacking energy: -39.068 Base-Backbone interact. energy: 3.124 local terms energy: -50.712107 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -132.638239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.638239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.582393 (E_RNA) where: Base-Base interactions energy: -82.377 where: short stacking energy: -39.591 Base-Backbone interact. energy: 1.715 local terms energy: -58.920557 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 6.944 (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: 312 Temperature: 0.900000 Total energy: -180.651445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.651445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.319290 (E_RNA) where: Base-Base interactions energy: -113.303 where: short stacking energy: -56.569 Base-Backbone interact. energy: -0.588 local terms energy: -68.636318 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -178.472378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.472378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.400121 (E_RNA) where: Base-Base interactions energy: -117.228 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.000 local terms energy: -65.846706 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -182.486886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.486886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.205751 (E_RNA) where: Base-Base interactions energy: -118.260 where: short stacking energy: -56.846 Base-Backbone interact. energy: -0.001 local terms energy: -66.944797 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -19.097 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -170.910158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.910158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.233608 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.043 local terms energy: -67.576523 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -169.621170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.621170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.798123 (E_RNA) where: Base-Base interactions energy: -107.434 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.000 local terms energy: -66.963339 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -157.131815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.131815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.149511 (E_RNA) where: Base-Base interactions energy: -100.516 where: short stacking energy: -43.759 Base-Backbone interact. energy: -0.042 local terms energy: -64.042617 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -132.899165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.899165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.059940 (E_RNA) where: Base-Base interactions energy: -83.411 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.007 local terms energy: -58.917307 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 9.161 (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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -132.153287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.580337 (E_RNA) where: Base-Base interactions energy: -84.444 where: short stacking energy: -32.556 Base-Backbone interact. energy: -0.154 local terms energy: -56.768322 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 6.427 (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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -146.435907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.435907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.540374 (E_RNA) where: Base-Base interactions energy: -87.666 where: short stacking energy: -42.975 Base-Backbone interact. energy: -0.002 local terms energy: -63.063830 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -107.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.655475 (E_RNA) where: Base-Base interactions energy: -71.348 where: short stacking energy: -24.662 Base-Backbone interact. energy: -0.167 local terms energy: -44.877333 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -10.206 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -184.285483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.285483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.664959 (E_RNA) where: Base-Base interactions energy: -116.314 where: short stacking energy: -59.139 Base-Backbone interact. energy: -0.001 local terms energy: -69.473575 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -182.178810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.178810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.644261 (E_RNA) where: Base-Base interactions energy: -119.739 where: short stacking energy: -51.840 Base-Backbone interact. energy: -0.073 local terms energy: -68.071171 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -174.647536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.647536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.936767 (E_RNA) where: Base-Base interactions energy: -108.687 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.001 local terms energy: -68.444665 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -172.111944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.111944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.659815 (E_RNA) where: Base-Base interactions energy: -104.386 where: short stacking energy: -50.157 Base-Backbone interact. energy: -0.004 local terms energy: -69.591915 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -171.676643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.676643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.760532 (E_RNA) where: Base-Base interactions energy: -108.201 where: short stacking energy: -54.609 Base-Backbone interact. energy: -0.008 local terms energy: -66.488008 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -130.822719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.822719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.449347 (E_RNA) where: Base-Base interactions energy: -93.300 where: short stacking energy: -32.908 Base-Backbone interact. energy: -0.030 local terms energy: -51.240959 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 13.627 (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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -138.235655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.235655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.781841 (E_RNA) where: Base-Base interactions energy: -96.302 where: short stacking energy: -45.972 Base-Backbone interact. energy: -0.005 local terms energy: -48.658118 where: bonds (distance) C4'-P energy: -4.920 bonds (distance) P-C4' energy: -9.634 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -131.740628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.740628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.322500 (E_RNA) where: Base-Base interactions energy: -97.087 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.019 local terms energy: -44.292347 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 8.582 (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: 313 Temperature: 1.300000 Total energy: -121.887816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.887816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.555366 (E_RNA) where: Base-Base interactions energy: -79.092 where: short stacking energy: -28.840 Base-Backbone interact. energy: -0.189 local terms energy: -51.663492 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -123.558412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.558412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.910628 (E_RNA) where: Base-Base interactions energy: -84.600 where: short stacking energy: -38.364 Base-Backbone interact. energy: -0.584 local terms energy: -49.388002 where: bonds (distance) C4'-P energy: -4.738 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -184.299833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.299833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.045400 (E_RNA) where: Base-Base interactions energy: -120.443 where: short stacking energy: -60.791 Base-Backbone interact. energy: -0.041 local terms energy: -65.562303 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 1.746 (S_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: 0.950000 Total energy: -173.411982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.411982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.502302 (E_RNA) where: Base-Base interactions energy: -111.472 where: short stacking energy: -53.438 Base-Backbone interact. energy: -0.789 local terms energy: -63.241529 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -181.790740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.790740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.584502 (E_RNA) where: Base-Base interactions energy: -112.762 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.000 local terms energy: -69.822346 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.794 (S_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: 314 Temperature: 1.050000 Total energy: -168.593757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.593757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.484297 (E_RNA) where: Base-Base interactions energy: -109.478 where: short stacking energy: -51.941 Base-Backbone interact. energy: -0.155 local terms energy: -64.837890 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -156.730334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.730334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.909721 (E_RNA) where: Base-Base interactions energy: -98.458 where: short stacking energy: -44.098 Base-Backbone interact. energy: -1.307 local terms energy: -61.969542 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -123.325434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.325434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.984393 (E_RNA) where: Base-Base interactions energy: -90.150 where: short stacking energy: -32.369 Base-Backbone interact. energy: -1.073 local terms energy: -51.197284 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 15.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -150.620680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.620680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.736193 (E_RNA) where: Base-Base interactions energy: -98.490 where: short stacking energy: -45.469 Base-Backbone interact. energy: -0.005 local terms energy: -61.043820 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -125.058786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.058786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.988417 (E_RNA) where: Base-Base interactions energy: -84.420 where: short stacking energy: -26.449 Base-Backbone interact. energy: -0.460 local terms energy: -50.109020 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 9.930 (S_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: 314 Temperature: 1.300000 Total energy: -115.133967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.133967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.316713 (E_RNA) where: Base-Base interactions energy: -81.418 where: short stacking energy: -32.784 Base-Backbone interact. energy: -0.451 local terms energy: -45.955533 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -7.220 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 12.183 (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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -119.699629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.699629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.835279 (E_RNA) where: Base-Base interactions energy: -76.648 where: short stacking energy: -28.727 Base-Backbone interact. energy: -0.549 local terms energy: -47.637617 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -7.515 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 5.136 (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: 315 Temperature: 0.900000 Total energy: -184.840528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.840528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.346331 (E_RNA) where: Base-Base interactions energy: -117.714 where: short stacking energy: -59.359 Base-Backbone interact. energy: -0.172 local terms energy: -68.532630 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -179.175123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.175123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.052397 (E_RNA) where: Base-Base interactions energy: -110.639 where: short stacking energy: -60.161 Base-Backbone interact. energy: -0.595 local terms energy: -69.818446 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 1.877 (S_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: 1.000000 Total energy: -174.806724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.806724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.694362 (E_RNA) where: Base-Base interactions energy: -103.919 where: short stacking energy: -51.749 Base-Backbone interact. energy: -0.001 local terms energy: -74.774646 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 3.888 (S_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: 315 Temperature: 1.050000 Total energy: -172.626652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.626652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.518135 (E_RNA) where: Base-Base interactions energy: -104.979 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.001 local terms energy: -69.538077 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -17.145 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -146.695185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.695185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.187595 (E_RNA) where: Base-Base interactions energy: -86.391 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.144 local terms energy: -65.733443 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -164.202576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.202576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.332052 (E_RNA) where: Base-Base interactions energy: -106.543 where: short stacking energy: -56.917 Base-Backbone interact. energy: -0.004 local terms energy: -59.834732 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -130.441957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.441957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.256324 (E_RNA) where: Base-Base interactions energy: -101.745 where: short stacking energy: -45.296 Base-Backbone interact. energy: -0.168 local terms energy: -50.046869 where: bonds (distance) C4'-P energy: -5.728 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 20.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -141.048057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.048057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.221076 (E_RNA) where: Base-Base interactions energy: -91.773 where: short stacking energy: -41.536 Base-Backbone interact. energy: -0.003 local terms energy: -56.444461 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -14.669 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: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -128.837652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.837652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.882066 (E_RNA) where: Base-Base interactions energy: -92.397 where: short stacking energy: -35.416 Base-Backbone interact. energy: -0.208 local terms energy: -43.346740 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: 2.499 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -112.317203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.317203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.735136 (E_RNA) where: Base-Base interactions energy: -75.674 where: short stacking energy: -33.112 Base-Backbone interact. energy: -0.163 local terms energy: -41.898093 where: bonds (distance) C4'-P energy: -6.699 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -189.398673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.398673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.412382 (E_RNA) where: Base-Base interactions energy: -123.089 where: short stacking energy: -55.909 Base-Backbone interact. energy: -0.000 local terms energy: -68.322905 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -20.202 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -173.670221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.670221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.621658 (E_RNA) where: Base-Base interactions energy: -109.214 where: short stacking energy: -55.559 Base-Backbone interact. energy: -0.002 local terms energy: -66.573151 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.951 (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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -172.228201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.228201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.048059 (E_RNA) where: Base-Base interactions energy: -109.715 where: short stacking energy: -47.502 Base-Backbone interact. energy: -0.787 local terms energy: -65.105628 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -172.980206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.980206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.386212 (E_RNA) where: Base-Base interactions energy: -105.004 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.000 local terms energy: -69.381553 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -165.714529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.714529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.544105 (E_RNA) where: Base-Base interactions energy: -105.927 where: short stacking energy: -45.898 Base-Backbone interact. energy: -0.199 local terms energy: -64.418989 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 4.830 (S_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: 1.150000 Total energy: -160.333810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.333810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.038258 (E_RNA) where: Base-Base interactions energy: -102.044 where: short stacking energy: -50.500 Base-Backbone interact. energy: -0.000 local terms energy: -60.993479 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -10.338 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 2.704 (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: 316 Temperature: 1.200000 Total energy: -147.640756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.640756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.559906 (E_RNA) where: Base-Base interactions energy: -99.107 where: short stacking energy: -37.387 Base-Backbone interact. energy: -0.048 local terms energy: -55.878032 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -125.890222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.890222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.742070 (E_RNA) where: Base-Base interactions energy: -97.422 where: short stacking energy: -40.227 Base-Backbone interact. energy: -0.351 local terms energy: -45.356895 where: bonds (distance) C4'-P energy: -4.978 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 16.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -126.754742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.754742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.559476 (E_RNA) where: Base-Base interactions energy: -91.266 where: short stacking energy: -40.669 Base-Backbone interact. energy: -0.194 local terms energy: -41.487320 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -6.414 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -121.040064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.040064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.934625 (E_RNA) where: Base-Base interactions energy: -81.838 where: short stacking energy: -42.693 Base-Backbone interact. energy: 0.792 local terms energy: -42.888654 where: bonds (distance) C4'-P energy: -5.118 bonds (distance) P-C4' energy: -8.638 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -13.383 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -187.275501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.275501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.527293 (E_RNA) where: Base-Base interactions energy: -118.409 where: short stacking energy: -55.208 Base-Backbone interact. energy: -0.000 local terms energy: -70.117796 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -184.032154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.032154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.179213 (E_RNA) where: Base-Base interactions energy: -117.011 where: short stacking energy: -54.241 Base-Backbone interact. energy: -0.000 local terms energy: -69.365822 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -163.566843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.566843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.614995 (E_RNA) where: Base-Base interactions energy: -103.609 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.913 local terms energy: -65.114825 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -171.557193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.557193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.239313 (E_RNA) where: Base-Base interactions energy: -110.759 where: short stacking energy: -51.873 Base-Backbone interact. energy: -0.610 local terms energy: -64.296355 where: bonds (distance) C4'-P energy: -7.674 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -159.020897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.020897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.297328 (E_RNA) where: Base-Base interactions energy: -98.659 where: short stacking energy: -54.191 Base-Backbone interact. energy: -0.026 local terms energy: -63.612074 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 3.276 (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: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -149.696786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.696786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.130412 (E_RNA) where: Base-Base interactions energy: -97.402 where: short stacking energy: -54.440 Base-Backbone interact. energy: -0.011 local terms energy: -53.717390 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -8.925 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -158.511639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.511639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.379682 (E_RNA) where: Base-Base interactions energy: -98.648 where: short stacking energy: -50.501 Base-Backbone interact. energy: -0.004 local terms energy: -61.728361 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 1.868 (S_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: 1.250000 Total energy: -84.402150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.402150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.261860 (E_RNA) where: Base-Base interactions energy: -66.237 where: short stacking energy: -27.775 Base-Backbone interact. energy: -0.033 local terms energy: -32.502139 where: bonds (distance) C4'-P energy: -9.349 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -1.129 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 12.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -140.051626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.051626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.542862 (E_RNA) where: Base-Base interactions energy: -83.237 where: short stacking energy: -37.973 Base-Backbone interact. energy: -0.002 local terms energy: -61.928240 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -10.025 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -130.146671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.146671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.920338 (E_RNA) where: Base-Base interactions energy: -86.369 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.155 local terms energy: -50.636835 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -178.322339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.322339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.349023 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -52.508 Base-Backbone interact. energy: -0.028 local terms energy: -66.349455 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.922 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -191.532458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.532458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.754930 (E_RNA) where: Base-Base interactions energy: -119.964 where: short stacking energy: -60.667 Base-Backbone interact. energy: -0.310 local terms energy: -72.481290 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 1.222 (S_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: 318 Temperature: 1.000000 Total energy: -175.112222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.112222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.714127 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -55.553 Base-Backbone interact. energy: -0.000 local terms energy: -71.606470 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -160.034817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.034817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.624111 (E_RNA) where: Base-Base interactions energy: -104.734 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.116 local terms energy: -61.941634 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -152.200900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.200900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.499496 (E_RNA) where: Base-Base interactions energy: -96.038 where: short stacking energy: -39.245 Base-Backbone interact. energy: -0.001 local terms energy: -59.828732 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -7.098 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -158.426735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.426735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.884807 (E_RNA) where: Base-Base interactions energy: -102.030 where: short stacking energy: -50.501 Base-Backbone interact. energy: -0.629 local terms energy: -60.130362 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -159.786211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.786211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.831886 (E_RNA) where: Base-Base interactions energy: -102.052 where: short stacking energy: -49.010 Base-Backbone interact. energy: -0.286 local terms energy: -62.684099 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -115.869223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.869223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.905574 (E_RNA) where: Base-Base interactions energy: -86.287 where: short stacking energy: -32.784 Base-Backbone interact. energy: -0.138 local terms energy: -43.105207 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -8.758 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 13.036 (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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -142.809061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.809061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.494607 (E_RNA) where: Base-Base interactions energy: -95.456 where: short stacking energy: -47.798 Base-Backbone interact. energy: -0.095 local terms energy: -50.943950 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 3.686 (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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -123.685716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.482495 (E_RNA) where: Base-Base interactions energy: -86.284 where: short stacking energy: -38.523 Base-Backbone interact. energy: 1.569 local terms energy: -42.973041 where: bonds (distance) C4'-P energy: -5.227 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -3.782 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 2.797 (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: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -176.665171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.665171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.812793 (E_RNA) where: Base-Base interactions energy: -111.835 where: short stacking energy: -55.159 Base-Backbone interact. energy: -0.001 local terms energy: -68.567769 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -182.938293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.938293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.386249 (E_RNA) where: Base-Base interactions energy: -114.173 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.788 local terms energy: -69.981905 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -178.013433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.013433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.735825 (E_RNA) where: Base-Base interactions energy: -111.025 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.736 local terms energy: -68.180491 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -171.804958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.804958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.246763 (E_RNA) where: Base-Base interactions energy: -108.534 where: short stacking energy: -54.617 Base-Backbone interact. energy: -0.305 local terms energy: -66.069086 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -157.477551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.477551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.687459 (E_RNA) where: Base-Base interactions energy: -108.535 where: short stacking energy: -47.449 Base-Backbone interact. energy: -0.001 local terms energy: -53.927489 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -165.027050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.027050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.892778 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.001 local terms energy: -57.556892 where: bonds (distance) C4'-P energy: -3.736 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 1.866 (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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -161.450275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.450275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.809455 (E_RNA) where: Base-Base interactions energy: -97.702 where: short stacking energy: -45.322 Base-Backbone interact. energy: -0.000 local terms energy: -66.302082 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -137.626484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.626484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.828987 (E_RNA) where: Base-Base interactions energy: -90.529 where: short stacking energy: -41.502 Base-Backbone interact. energy: -0.010 local terms energy: -57.547719 where: bonds (distance) C4'-P energy: -7.393 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -132.234927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.295793 (E_RNA) where: Base-Base interactions energy: -96.254 where: short stacking energy: -41.512 Base-Backbone interact. energy: 1.383 local terms energy: -51.314670 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -9.050 flat angles C4'-P-C4' energy: -6.108 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 13.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -96.929340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.929340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.941456 (E_RNA) where: Base-Base interactions energy: -69.325 where: short stacking energy: -32.535 Base-Backbone interact. energy: -0.002 local terms energy: -35.729054 where: bonds (distance) C4'-P energy: -1.479 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -183.975504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.975504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.855318 (E_RNA) where: Base-Base interactions energy: -113.999 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.788 local terms energy: -71.068551 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -176.905569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.905569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.023059 (E_RNA) where: Base-Base interactions energy: -114.606 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.575 local terms energy: -63.941687 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -7.936 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -177.879379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.879379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.473371 (E_RNA) where: Base-Base interactions energy: -112.773 where: short stacking energy: -56.974 Base-Backbone interact. energy: -0.000 local terms energy: -66.700498 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 1.594 (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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -173.972866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.972866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.027253 (E_RNA) where: Base-Base interactions energy: -111.096 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.001 local terms energy: -65.757882 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -173.838891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.838891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.173331 (E_RNA) where: Base-Base interactions energy: -110.533 where: short stacking energy: -56.518 Base-Backbone interact. energy: -0.000 local terms energy: -64.746060 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 1.334 (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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -138.306243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.306243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.255366 (E_RNA) where: Base-Base interactions energy: -91.268 where: short stacking energy: -41.246 Base-Backbone interact. energy: -0.105 local terms energy: -56.627233 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -145.463102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.463102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.609911 (E_RNA) where: Base-Base interactions energy: -93.747 where: short stacking energy: -43.488 Base-Backbone interact. energy: -0.404 local terms energy: -55.586896 where: bonds (distance) C4'-P energy: -6.770 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 4.147 (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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -157.211600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.211600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.560071 (E_RNA) where: Base-Base interactions energy: -103.897 where: short stacking energy: -52.989 Base-Backbone interact. energy: -1.000 local terms energy: -60.662947 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -113.403943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.403943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.569370 (E_RNA) where: Base-Base interactions energy: -70.066 where: short stacking energy: -27.512 Base-Backbone interact. energy: -0.070 local terms energy: -53.435242 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -120.440340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.440340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.473514 (E_RNA) where: Base-Base interactions energy: -80.772 where: short stacking energy: -42.852 Base-Backbone interact. energy: -0.014 local terms energy: -47.133674 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -181.360361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.360361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.800721 (E_RNA) where: Base-Base interactions energy: -110.411 where: short stacking energy: -59.279 Base-Backbone interact. energy: -0.148 local terms energy: -72.241578 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -182.255731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.255731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.632878 (E_RNA) where: Base-Base interactions energy: -111.397 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.002 local terms energy: -72.234091 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -18.776 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -174.597055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.597055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.033954 (E_RNA) where: Base-Base interactions energy: -106.356 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.511 local terms energy: -69.605998 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -176.021248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.021248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.163557 (E_RNA) where: Base-Base interactions energy: -109.306 where: short stacking energy: -51.099 Base-Backbone interact. energy: -0.000 local terms energy: -67.902894 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -164.114779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.112823 (E_RNA) where: Base-Base interactions energy: -101.844 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.021 local terms energy: -63.872805 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -138.031745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.031745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.933315 (E_RNA) where: Base-Base interactions energy: -88.758 where: short stacking energy: -38.951 Base-Backbone interact. energy: -0.221 local terms energy: -58.299821 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 8.902 (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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -165.299276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.299276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.494251 (E_RNA) where: Base-Base interactions energy: -91.249 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.003 local terms energy: -75.242136 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -145.421086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.421086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.239154 (E_RNA) where: Base-Base interactions energy: -88.507 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.038 local terms energy: -61.694110 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -7.159 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -17.597 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -121.239749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.239749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.471479 (E_RNA) where: Base-Base interactions energy: -74.680 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.721 local terms energy: -53.672601 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -9.900 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -113.807691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.807691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.752794 (E_RNA) where: Base-Base interactions energy: -81.843 where: short stacking energy: -28.970 Base-Backbone interact. energy: -0.185 local terms energy: -43.959529 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -7.721 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -186.981024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.981024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.596758 (E_RNA) where: Base-Base interactions energy: -117.004 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.591 local terms energy: -71.001437 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -183.894508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.894508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.133936 (E_RNA) where: Base-Base interactions energy: -116.139 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.002 local terms energy: -69.992713 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -174.715414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.715414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.794696 (E_RNA) where: Base-Base interactions energy: -106.139 where: short stacking energy: -49.735 Base-Backbone interact. energy: -0.563 local terms energy: -70.092945 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 2.079 (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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -171.028438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.028438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.266142 (E_RNA) where: Base-Base interactions energy: -107.609 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.442 local terms energy: -65.214897 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -18.681 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -166.026715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.026715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.484215 (E_RNA) where: Base-Base interactions energy: -103.154 where: short stacking energy: -48.759 Base-Backbone interact. energy: -0.019 local terms energy: -65.311167 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -169.569562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.569562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.212211 (E_RNA) where: Base-Base interactions energy: -103.086 where: short stacking energy: -49.640 Base-Backbone interact. energy: -0.148 local terms energy: -68.925173 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -153.048762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.048762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.438327 (E_RNA) where: Base-Base interactions energy: -101.501 where: short stacking energy: -47.043 Base-Backbone interact. energy: -0.003 local terms energy: -55.538355 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -134.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.147102 (E_RNA) where: Base-Base interactions energy: -85.195 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.014 local terms energy: -54.002837 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 4.279 (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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -115.584725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.584725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.340796 (E_RNA) where: Base-Base interactions energy: -83.502 where: short stacking energy: -41.647 Base-Backbone interact. energy: -0.008 local terms energy: -44.246587 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -119.995207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.995207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.245388 (E_RNA) where: Base-Base interactions energy: -73.648 where: short stacking energy: -43.248 Base-Backbone interact. energy: -0.000 local terms energy: -51.597285 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -180.965272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.965272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.776944 (E_RNA) where: Base-Base interactions energy: -118.899 where: short stacking energy: -61.245 Base-Backbone interact. energy: -0.004 local terms energy: -65.936392 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -183.477622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.477622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.387714 (E_RNA) where: Base-Base interactions energy: -112.204 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.007 local terms energy: -72.176265 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.910 (S_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: 323 Temperature: 1.000000 Total energy: -172.786544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.786544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.105581 (E_RNA) where: Base-Base interactions energy: -110.805 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.000 local terms energy: -63.300018 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -170.072708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.072708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.325164 (E_RNA) where: Base-Base interactions energy: -103.367 where: short stacking energy: -51.517 Base-Backbone interact. energy: -0.000 local terms energy: -69.711951 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -167.081666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.081666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.288535 (E_RNA) where: Base-Base interactions energy: -108.756 where: short stacking energy: -48.720 Base-Backbone interact. energy: 0.602 local terms energy: -63.135227 where: bonds (distance) C4'-P energy: -8.775 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -17.470 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -142.066446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.066446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.710046 (E_RNA) where: Base-Base interactions energy: -103.080 where: short stacking energy: -44.026 Base-Backbone interact. energy: -0.203 local terms energy: -49.649326 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -2.262 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -140.606856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.606856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.323014 (E_RNA) where: Base-Base interactions energy: -93.343 where: short stacking energy: -38.889 Base-Backbone interact. energy: -0.001 local terms energy: -53.369214 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 4.716 (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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -132.379320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.379320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.705676 (E_RNA) where: Base-Base interactions energy: -98.226 where: short stacking energy: -37.958 Base-Backbone interact. energy: -0.267 local terms energy: -48.211800 where: bonds (distance) C4'-P energy: -3.768 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 14.326 (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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -141.929185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.929185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.025411 (E_RNA) where: Base-Base interactions energy: -97.797 where: short stacking energy: -49.508 Base-Backbone interact. energy: -0.025 local terms energy: -48.203412 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -3.963 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -118.332097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.332097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.922073 (E_RNA) where: Base-Base interactions energy: -71.966 where: short stacking energy: -26.040 Base-Backbone interact. energy: 0.597 local terms energy: -50.553061 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -182.366441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.366441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.419763 (E_RNA) where: Base-Base interactions energy: -117.203 where: short stacking energy: -61.097 Base-Backbone interact. energy: -0.003 local terms energy: -67.447575 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -179.043891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.043891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.783246 (E_RNA) where: Base-Base interactions energy: -116.017 where: short stacking energy: -59.820 Base-Backbone interact. energy: -0.001 local terms energy: -65.995174 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -171.056924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.056924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.809785 (E_RNA) where: Base-Base interactions energy: -109.598 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.000 local terms energy: -65.797785 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -169.875073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.875073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.719439 (E_RNA) where: Base-Base interactions energy: -107.220 where: short stacking energy: -48.693 Base-Backbone interact. energy: -0.000 local terms energy: -64.499057 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 1.844 (S_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: 324 Temperature: 1.100000 Total energy: -153.193410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.193410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.858254 (E_RNA) where: Base-Base interactions energy: -98.230 where: short stacking energy: -44.809 Base-Backbone interact. energy: -0.005 local terms energy: -62.068195 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -153.061487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.061487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.843359 (E_RNA) where: Base-Base interactions energy: -101.017 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.626 local terms energy: -54.761867 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -113.863001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.863001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.162494 (E_RNA) where: Base-Base interactions energy: -76.223 where: short stacking energy: -34.624 Base-Backbone interact. energy: -0.066 local terms energy: -44.872869 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -9.649 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -153.044699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.044699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.265355 (E_RNA) where: Base-Base interactions energy: -91.429 where: short stacking energy: -41.317 Base-Backbone interact. energy: -0.620 local terms energy: -65.202459 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -119.426371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.426371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.776057 (E_RNA) where: Base-Base interactions energy: -84.084 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.096 local terms energy: -44.596062 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -4.753 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -130.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.595399 (E_RNA) where: Base-Base interactions energy: -85.629 where: short stacking energy: -42.373 Base-Backbone interact. energy: -1.167 local terms energy: -49.865923 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -188.117871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.117871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.463001 (E_RNA) where: Base-Base interactions energy: -117.150 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.722 local terms energy: -72.619946 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -173.567841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.567841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.439915 (E_RNA) where: Base-Base interactions energy: -109.743 where: short stacking energy: -56.426 Base-Backbone interact. energy: -0.000 local terms energy: -65.711710 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -188.357283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.357283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.383851 (E_RNA) where: Base-Base interactions energy: -115.551 where: short stacking energy: -62.642 Base-Backbone interact. energy: -0.000 local terms energy: -75.135486 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -150.402324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.402324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.802998 (E_RNA) where: Base-Base interactions energy: -95.799 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.000 local terms energy: -59.003671 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -13.531 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -165.341473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.341473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.179648 (E_RNA) where: Base-Base interactions energy: -101.278 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.468 local terms energy: -65.433934 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -17.788 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -137.791838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.791838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.426329 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.007 local terms energy: -47.677129 where: bonds (distance) C4'-P energy: -6.373 bonds (distance) P-C4' energy: -9.766 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 2.634 (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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -115.412290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.412290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.080212 (E_RNA) where: Base-Base interactions energy: -65.958 where: short stacking energy: -29.732 Base-Backbone interact. energy: -0.083 local terms energy: -56.039989 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 6.668 (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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -128.311524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.311524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.266718 (E_RNA) where: Base-Base interactions energy: -98.696 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.118 local terms energy: -38.738457 where: bonds (distance) C4'-P energy: -4.894 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 8.955 (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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -143.764903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.764903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.250376 (E_RNA) where: Base-Base interactions energy: -94.002 where: short stacking energy: -40.004 Base-Backbone interact. energy: -0.471 local terms energy: -55.777136 where: bonds (distance) C4'-P energy: -6.213 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -17.402 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -121.487759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.487759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.171959 (E_RNA) where: Base-Base interactions energy: -77.863 where: short stacking energy: -29.601 Base-Backbone interact. energy: -0.389 local terms energy: -54.596770 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -185.480018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.480018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.374153 (E_RNA) where: Base-Base interactions energy: -119.458 where: short stacking energy: -57.065 Base-Backbone interact. energy: -0.000 local terms energy: -67.915485 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -18.527 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -174.102382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.102382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.624377 (E_RNA) where: Base-Base interactions energy: -111.116 where: short stacking energy: -55.219 Base-Backbone interact. energy: -0.419 local terms energy: -64.598068 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -182.581892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.581892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.181402 (E_RNA) where: Base-Base interactions energy: -115.527 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.165 local terms energy: -68.490077 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 1.600 (S_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: 326 Temperature: 1.050000 Total energy: -150.940320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.940320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.135120 (E_RNA) where: Base-Base interactions energy: -99.025 where: short stacking energy: -45.229 Base-Backbone interact. energy: -0.662 local terms energy: -54.818718 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -166.400322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.400322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.531866 (E_RNA) where: Base-Base interactions energy: -105.256 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.000 local terms energy: -62.275850 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -18.904 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -169.268945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.268945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.071374 (E_RNA) where: Base-Base interactions energy: -107.290 where: short stacking energy: -52.964 Base-Backbone interact. energy: -0.640 local terms energy: -62.141875 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -15.498 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -164.487813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.487813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.294129 (E_RNA) where: Base-Base interactions energy: -108.141 where: short stacking energy: -54.710 Base-Backbone interact. energy: -0.022 local terms energy: -58.130932 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -7.640 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 1.806 (S_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: 326 Temperature: 1.250000 Total energy: -149.121498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.121498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.221605 (E_RNA) where: Base-Base interactions energy: -99.768 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.037 local terms energy: -55.141017 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -112.307590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.307590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.986046 (E_RNA) where: Base-Base interactions energy: -77.901 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.245 local terms energy: -41.839830 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -3.064 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 7.678 (S_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: 326 Temperature: 1.350000 Total energy: -130.865029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.865029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.340093 (E_RNA) where: Base-Base interactions energy: -82.368 where: short stacking energy: -33.130 Base-Backbone interact. energy: -0.456 local terms energy: -51.516604 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 3.475 (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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -188.273490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.273490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.697139 (E_RNA) where: Base-Base interactions energy: -120.644 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.000 local terms energy: -69.053138 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -20.486 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: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -183.482505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.482505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.277251 (E_RNA) where: Base-Base interactions energy: -112.861 where: short stacking energy: -58.775 Base-Backbone interact. energy: -0.001 local terms energy: -72.472007 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -170.045026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.045026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.228311 (E_RNA) where: Base-Base interactions energy: -110.938 where: short stacking energy: -56.340 Base-Backbone interact. energy: -0.109 local terms energy: -63.750557 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -168.522541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.522541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.726256 (E_RNA) where: Base-Base interactions energy: -109.713 where: short stacking energy: -53.441 Base-Backbone interact. energy: -0.092 local terms energy: -59.921862 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -16.929 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -160.636980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.636980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.802335 (E_RNA) where: Base-Base interactions energy: -110.261 where: short stacking energy: -52.332 Base-Backbone interact. energy: -0.003 local terms energy: -53.538536 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 3.165 (S_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: 327 Temperature: 1.150000 Total energy: -164.256986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.256986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.141938 (E_RNA) where: Base-Base interactions energy: -104.915 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.003 local terms energy: -61.199074 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -141.521003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.521003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.196698 (E_RNA) where: Base-Base interactions energy: -85.668 where: short stacking energy: -41.096 Base-Backbone interact. energy: -0.000 local terms energy: -58.624129 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -150.591191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.591191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.968832 (E_RNA) where: Base-Base interactions energy: -92.565 where: short stacking energy: -40.422 Base-Backbone interact. energy: -0.492 local terms energy: -60.079203 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -6.273 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -128.662481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.662481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.239210 (E_RNA) where: Base-Base interactions energy: -81.788 where: short stacking energy: -38.554 Base-Backbone interact. energy: -0.736 local terms energy: -53.307596 where: bonds (distance) C4'-P energy: -5.782 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -125.030511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.030511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.210474 (E_RNA) where: Base-Base interactions energy: -77.986 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.001 local terms energy: -54.223760 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -188.575003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.575003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.586984 (E_RNA) where: Base-Base interactions energy: -122.907 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.000 local terms energy: -67.476419 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -7.233 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -183.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.603472 (E_RNA) where: Base-Base interactions energy: -114.705 where: short stacking energy: -57.491 Base-Backbone interact. energy: -0.295 local terms energy: -69.603470 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -19.761 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: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -184.934736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.934736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.336699 (E_RNA) where: Base-Base interactions energy: -116.258 where: short stacking energy: -56.549 Base-Backbone interact. energy: -0.009 local terms energy: -70.070149 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 1.402 (S_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: 328 Temperature: 1.050000 Total energy: -165.144557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.144557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.428323 (E_RNA) where: Base-Base interactions energy: -117.538 where: short stacking energy: -48.922 Base-Backbone interact. energy: -0.310 local terms energy: -52.287415 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -174.630375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.630375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.007345 (E_RNA) where: Base-Base interactions energy: -105.781 where: short stacking energy: -53.538 Base-Backbone interact. energy: -0.017 local terms energy: -70.376390 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -161.669176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.669176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.347591 (E_RNA) where: Base-Base interactions energy: -103.942 where: short stacking energy: -49.765 Base-Backbone interact. energy: -0.000 local terms energy: -61.263231 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -138.883621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.883621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.134723 (E_RNA) where: Base-Base interactions energy: -85.128 where: short stacking energy: -43.708 Base-Backbone interact. energy: -0.019 local terms energy: -60.461269 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -135.233882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.233882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.864107 (E_RNA) where: Base-Base interactions energy: -91.612 where: short stacking energy: -31.144 Base-Backbone interact. energy: 0.183 local terms energy: -51.476593 where: bonds (distance) C4'-P energy: -7.425 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 7.630 (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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -137.660510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.660510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.028057 (E_RNA) where: Base-Base interactions energy: -96.484 where: short stacking energy: -47.249 Base-Backbone interact. energy: -0.595 local terms energy: -45.126866 where: bonds (distance) C4'-P energy: -5.910 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 4.368 (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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -119.335716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.335716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.067169 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.033 local terms energy: -59.681359 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -180.002593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.002593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.187781 (E_RNA) where: Base-Base interactions energy: -110.362 where: short stacking energy: -52.026 Base-Backbone interact. energy: -0.211 local terms energy: -73.573051 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -181.799153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.799153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.008064 (E_RNA) where: Base-Base interactions energy: -114.137 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.001 local terms energy: -69.171766 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -173.193074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.193074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.877976 (E_RNA) where: Base-Base interactions energy: -110.157 where: short stacking energy: -55.632 Base-Backbone interact. energy: -0.002 local terms energy: -65.050687 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -169.809748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.809748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.085322 (E_RNA) where: Base-Base interactions energy: -115.064 where: short stacking energy: -53.130 Base-Backbone interact. energy: -0.002 local terms energy: -59.622186 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -160.599944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.599944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.557810 (E_RNA) where: Base-Base interactions energy: -106.268 where: short stacking energy: -53.161 Base-Backbone interact. energy: -0.477 local terms energy: -58.813118 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 4.958 (S_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: 329 Temperature: 1.150000 Total energy: -156.947806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.947806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.939501 (E_RNA) where: Base-Base interactions energy: -103.553 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.742 local terms energy: -57.644032 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 4.992 (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: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -140.226888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.226888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.435037 (E_RNA) where: Base-Base interactions energy: -86.317 where: short stacking energy: -40.822 Base-Backbone interact. energy: -0.118 local terms energy: -59.193943 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -159.754235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.754235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.838113 (E_RNA) where: Base-Base interactions energy: -103.020 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.027 local terms energy: -59.791338 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -10.994 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -18.514 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -129.013330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.013330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.821342 (E_RNA) where: Base-Base interactions energy: -81.738 where: short stacking energy: -43.467 Base-Backbone interact. energy: -0.438 local terms energy: -60.055030 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 12.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -117.687513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.687513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.969135 (E_RNA) where: Base-Base interactions energy: -79.099 where: short stacking energy: -35.530 Base-Backbone interact. energy: -0.525 local terms energy: -44.367168 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -5.499 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -184.572692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.572692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.813436 (E_RNA) where: Base-Base interactions energy: -112.036 where: short stacking energy: -54.274 Base-Backbone interact. energy: -0.004 local terms energy: -75.167563 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -182.400800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.400800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.702411 (E_RNA) where: Base-Base interactions energy: -119.413 where: short stacking energy: -49.567 Base-Backbone interact. energy: -0.085 local terms energy: -68.258917 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 5.302 (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: 330 Temperature: 1.000000 Total energy: -172.553040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.553040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.928255 (E_RNA) where: Base-Base interactions energy: -111.786 where: short stacking energy: -52.598 Base-Backbone interact. energy: -0.015 local terms energy: -63.127575 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -9.492 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 2.375 (S_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: 330 Temperature: 1.050000 Total energy: -171.052972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.052972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.924672 (E_RNA) where: Base-Base interactions energy: -108.085 where: short stacking energy: -48.930 Base-Backbone interact. energy: -0.003 local terms energy: -66.957422 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -168.006139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.006139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.090656 (E_RNA) where: Base-Base interactions energy: -105.313 where: short stacking energy: -47.763 Base-Backbone interact. energy: -0.703 local terms energy: -66.074577 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -9.894 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -170.670138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.670138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.585955 (E_RNA) where: Base-Base interactions energy: -112.593 where: short stacking energy: -49.686 Base-Backbone interact. energy: -0.419 local terms energy: -60.640967 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -10.859 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -154.391459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.391459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.102472 (E_RNA) where: Base-Base interactions energy: -95.777 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.126 local terms energy: -60.199084 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 1.711 (S_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: 330 Temperature: 1.250000 Total energy: -138.308001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.308001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.875391 (E_RNA) where: Base-Base interactions energy: -86.008 where: short stacking energy: -39.806 Base-Backbone interact. energy: -0.047 local terms energy: -61.201522 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -135.118684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.118684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.723983 (E_RNA) where: Base-Base interactions energy: -81.796 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.001 local terms energy: -59.259767 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -113.640792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.640792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.472528 (E_RNA) where: Base-Base interactions energy: -71.424 where: short stacking energy: -31.996 Base-Backbone interact. energy: -0.629 local terms energy: -50.467904 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 8.832 (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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -184.482089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.482089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.483737 (E_RNA) where: Base-Base interactions energy: -113.871 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.019 local terms energy: -71.867914 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -176.444445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.444445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.746257 (E_RNA) where: Base-Base interactions energy: -110.997 where: short stacking energy: -53.953 Base-Backbone interact. energy: -0.366 local terms energy: -66.383351 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -19.624 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: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -176.372539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.717497 (E_RNA) where: Base-Base interactions energy: -111.894 where: short stacking energy: -53.991 Base-Backbone interact. energy: -0.000 local terms energy: -65.823403 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 1.345 (S_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: 331 Temperature: 1.050000 Total energy: -170.017155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.017155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.899275 (E_RNA) where: Base-Base interactions energy: -104.442 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.001 local terms energy: -71.456340 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -18.880 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -150.388898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.388898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.832598 (E_RNA) where: Base-Base interactions energy: -98.081 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.138 local terms energy: -57.613660 where: bonds (distance) C4'-P energy: -8.827 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -13.474 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -146.002360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.002360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.946915 (E_RNA) where: Base-Base interactions energy: -92.700 where: short stacking energy: -45.734 Base-Backbone interact. energy: -0.560 local terms energy: -59.686882 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -14.967 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -150.485407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.485407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.080160 (E_RNA) where: Base-Base interactions energy: -98.839 where: short stacking energy: -44.122 Base-Backbone interact. energy: -0.064 local terms energy: -56.315953 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -10.246 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 4.595 (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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -125.528157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.528157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.352963 (E_RNA) where: Base-Base interactions energy: -83.715 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.003 local terms energy: -49.675092 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -125.357733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.357733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.506995 (E_RNA) where: Base-Base interactions energy: -78.275 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.005 local terms energy: -53.364742 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -2.034 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 6.149 (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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -132.459227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.459227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.553632 (E_RNA) where: Base-Base interactions energy: -79.075 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.330 local terms energy: -58.263810 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -180.400395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.400395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.566515 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.561 local terms energy: -58.580822 where: bonds (distance) C4'-P energy: -8.428 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -180.159385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.159385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.681694 (E_RNA) where: Base-Base interactions energy: -111.615 where: short stacking energy: -59.411 Base-Backbone interact. energy: -0.041 local terms energy: -70.025441 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 1.522 (S_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: 332 Temperature: 1.000000 Total energy: -168.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.686488 (E_RNA) where: Base-Base interactions energy: -111.222 where: short stacking energy: -57.827 Base-Backbone interact. energy: -0.010 local terms energy: -64.454276 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -18.185 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -170.623236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.623236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.645573 (E_RNA) where: Base-Base interactions energy: -104.901 where: short stacking energy: -54.845 Base-Backbone interact. energy: -0.005 local terms energy: -67.739931 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 2.022 (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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -171.633151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.633151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.788420 (E_RNA) where: Base-Base interactions energy: -113.058 where: short stacking energy: -55.726 Base-Backbone interact. energy: -0.013 local terms energy: -60.718165 where: bonds (distance) C4'-P energy: -7.355 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 2.155 (S_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: 332 Temperature: 1.150000 Total energy: -140.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.785987 (E_RNA) where: Base-Base interactions energy: -103.449 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.064 local terms energy: -48.066303 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -157.321739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.321739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.770307 (E_RNA) where: Base-Base interactions energy: -107.462 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.001 local terms energy: -54.175494 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -5.033 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -145.288813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.288813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.052136 (E_RNA) where: Base-Base interactions energy: -95.721 where: short stacking energy: -44.692 Base-Backbone interact. energy: -0.004 local terms energy: -57.327288 where: bonds (distance) C4'-P energy: -6.825 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -14.827 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -131.488664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.488664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.169231 (E_RNA) where: Base-Base interactions energy: -84.915 where: short stacking energy: -37.039 Base-Backbone interact. energy: -0.049 local terms energy: -52.480049 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -129.916227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.916227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.518807 (E_RNA) where: Base-Base interactions energy: -87.963 where: short stacking energy: -32.338 Base-Backbone interact. energy: 4.776 local terms energy: -55.331227 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -8.448 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -182.519198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.519198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.552711 (E_RNA) where: Base-Base interactions energy: -120.885 where: short stacking energy: -50.148 Base-Backbone interact. energy: -0.282 local terms energy: -69.505101 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -184.932985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.932985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.130403 (E_RNA) where: Base-Base interactions energy: -121.887 where: short stacking energy: -59.412 Base-Backbone interact. energy: -0.606 local terms energy: -64.547282 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -10.382 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -173.348456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.348456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.854398 (E_RNA) where: Base-Base interactions energy: -106.874 where: short stacking energy: -54.190 Base-Backbone interact. energy: -0.007 local terms energy: -69.005182 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 2.506 (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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -162.598726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.598726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.450405 (E_RNA) where: Base-Base interactions energy: -99.821 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.030 local terms energy: -64.599188 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -10.159 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 1.852 (S_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: 333 Temperature: 1.100000 Total energy: -147.589442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.589442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.181257 (E_RNA) where: Base-Base interactions energy: -97.324 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.119 local terms energy: -60.737707 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -163.609396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.609396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.959229 (E_RNA) where: Base-Base interactions energy: -103.971 where: short stacking energy: -51.027 Base-Backbone interact. energy: -0.002 local terms energy: -63.677094 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -137.892338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.892338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.414902 (E_RNA) where: Base-Base interactions energy: -84.046 where: short stacking energy: -50.466 Base-Backbone interact. energy: -0.095 local terms energy: -60.344136 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -136.885079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.885079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.417347 (E_RNA) where: Base-Base interactions energy: -82.174 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.000 local terms energy: -58.080074 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -140.174357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.174357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.022152 (E_RNA) where: Base-Base interactions energy: -87.513 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.001 local terms energy: -57.070536 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -140.097371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.097371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.057673 (E_RNA) where: Base-Base interactions energy: -90.357 where: short stacking energy: -43.285 Base-Backbone interact. energy: 0.376 local terms energy: -56.076617 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -11.802 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -182.958918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.958918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.373963 (E_RNA) where: Base-Base interactions energy: -123.202 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.318 local terms energy: -67.709450 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -180.189100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.189100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.394329 (E_RNA) where: Base-Base interactions energy: -116.332 where: short stacking energy: -53.391 Base-Backbone interact. energy: -0.606 local terms energy: -66.455986 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -177.253345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.253345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.928010 (E_RNA) where: Base-Base interactions energy: -113.151 where: short stacking energy: -57.758 Base-Backbone interact. energy: -0.001 local terms energy: -65.972284 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -171.399811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.399811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.445236 (E_RNA) where: Base-Base interactions energy: -106.664 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.000 local terms energy: -66.289730 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 1.045 (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: 334 Temperature: 1.100000 Total energy: -163.445656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.445656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.526150 (E_RNA) where: Base-Base interactions energy: -103.266 where: short stacking energy: -48.231 Base-Backbone interact. energy: -0.019 local terms energy: -62.564231 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -145.491878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.491878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.434658 (E_RNA) where: Base-Base interactions energy: -93.078 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.002 local terms energy: -58.354076 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 5.943 (S_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: 334 Temperature: 1.200000 Total energy: -132.459659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.459659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.358824 (E_RNA) where: Base-Base interactions energy: -81.441 where: short stacking energy: -39.888 Base-Backbone interact. energy: -0.030 local terms energy: -56.887763 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -12.752 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -153.076970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.076970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.641253 (E_RNA) where: Base-Base interactions energy: -98.764 where: short stacking energy: -46.122 Base-Backbone interact. energy: -0.078 local terms energy: -58.702446 where: bonds (distance) C4'-P energy: -4.900 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -123.529867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.529867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.653329 (E_RNA) where: Base-Base interactions energy: -91.422 where: short stacking energy: -34.197 Base-Backbone interact. energy: -1.901 local terms energy: -41.837967 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -7.890 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -3.627 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -131.800134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.800134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.679371 (E_RNA) where: Base-Base interactions energy: -86.413 where: short stacking energy: -37.173 Base-Backbone interact. energy: -0.007 local terms energy: -54.258880 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 8.879 (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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -185.611441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.611441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.034160 (E_RNA) where: Base-Base interactions energy: -118.084 where: short stacking energy: -58.178 Base-Backbone interact. energy: -0.619 local terms energy: -68.794182 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -168.915907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.915907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.351999 (E_RNA) where: Base-Base interactions energy: -108.671 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.000 local terms energy: -61.856973 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -164.302773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.302773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.600835 (E_RNA) where: Base-Base interactions energy: -107.609 where: short stacking energy: -52.006 Base-Backbone interact. energy: -0.293 local terms energy: -63.589643 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -162.996422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.996422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.927569 (E_RNA) where: Base-Base interactions energy: -103.542 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.001 local terms energy: -62.255151 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -147.704111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.704111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.555099 (E_RNA) where: Base-Base interactions energy: -97.708 where: short stacking energy: -48.002 Base-Backbone interact. energy: -0.022 local terms energy: -54.825132 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 4.851 (S_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: 335 Temperature: 1.150000 Total energy: -160.492475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.492475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.530633 (E_RNA) where: Base-Base interactions energy: -107.013 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.027 local terms energy: -59.716631 where: bonds (distance) C4'-P energy: -5.933 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -146.099433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.099433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.644924 (E_RNA) where: Base-Base interactions energy: -90.082 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.065 local terms energy: -60.497324 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 4.545 (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: 335 Temperature: 1.250000 Total energy: -133.623721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.623721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.901037 (E_RNA) where: Base-Base interactions energy: -86.638 where: short stacking energy: -40.905 Base-Backbone interact. energy: -0.682 local terms energy: -55.884117 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -130.395047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.395047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.795544 (E_RNA) where: Base-Base interactions energy: -84.734 where: short stacking energy: -35.855 Base-Backbone interact. energy: -0.009 local terms energy: -51.052565 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 5.400 (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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -109.137092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.137092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.981432 (E_RNA) where: Base-Base interactions energy: -75.528 where: short stacking energy: -32.452 Base-Backbone interact. energy: -0.622 local terms energy: -47.095753 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -6.174 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -172.414229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.414229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.893039 (E_RNA) where: Base-Base interactions energy: -117.105 where: short stacking energy: -50.718 Base-Backbone interact. energy: -1.253 local terms energy: -61.795523 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -183.316194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.316194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.607950 (E_RNA) where: Base-Base interactions energy: -111.756 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.000 local terms energy: -72.851855 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 1.292 (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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -166.849937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.849937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.996584 (E_RNA) where: Base-Base interactions energy: -116.188 where: short stacking energy: -48.702 Base-Backbone interact. energy: -0.641 local terms energy: -56.168231 where: bonds (distance) C4'-P energy: -7.856 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 6.147 (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: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -172.895056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.895056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.321716 (E_RNA) where: Base-Base interactions energy: -106.260 where: short stacking energy: -53.788 Base-Backbone interact. energy: -0.017 local terms energy: -70.276155 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -159.814290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.814290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.953008 (E_RNA) where: Base-Base interactions energy: -100.420 where: short stacking energy: -49.160 Base-Backbone interact. energy: -0.606 local terms energy: -61.926492 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -160.485361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.485361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.052643 (E_RNA) where: Base-Base interactions energy: -105.642 where: short stacking energy: -46.283 Base-Backbone interact. energy: -0.000 local terms energy: -60.410282 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -154.078560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.078560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.980541 (E_RNA) where: Base-Base interactions energy: -98.710 where: short stacking energy: -42.504 Base-Backbone interact. energy: -0.006 local terms energy: -59.297468 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -130.401911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.401911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.558706 (E_RNA) where: Base-Base interactions energy: -81.681 where: short stacking energy: -37.765 Base-Backbone interact. energy: -0.921 local terms energy: -57.166207 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -130.654921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.654921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.347501 (E_RNA) where: Base-Base interactions energy: -81.195 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.002 local terms energy: -54.150181 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -9.654 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -15.180 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -137.951578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.951578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.632218 (E_RNA) where: Base-Base interactions energy: -104.248 where: short stacking energy: -44.151 Base-Backbone interact. energy: -0.349 local terms energy: -40.035667 where: bonds (distance) C4'-P energy: -4.667 bonds (distance) P-C4' energy: -5.760 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 6.681 (S_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: 337 Temperature: 0.900000 Total energy: -178.932240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.932240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.377880 (E_RNA) where: Base-Base interactions energy: -109.537 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.001 local terms energy: -72.364672 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -171.167868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.167868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.457447 (E_RNA) where: Base-Base interactions energy: -108.059 where: short stacking energy: -53.687 Base-Backbone interact. energy: -0.171 local terms energy: -67.226736 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 4.290 (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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -177.010790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.010790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.023585 (E_RNA) where: Base-Base interactions energy: -110.604 where: short stacking energy: -57.144 Base-Backbone interact. energy: -0.265 local terms energy: -70.817445 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -167.231354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.231354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.744641 (E_RNA) where: Base-Base interactions energy: -98.657 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.001 local terms energy: -70.156865 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -161.589048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.589048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.780963 (E_RNA) where: Base-Base interactions energy: -106.921 where: short stacking energy: -56.141 Base-Backbone interact. energy: -0.036 local terms energy: -59.286928 where: bonds (distance) C4'-P energy: -6.807 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -152.896375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.896375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.667832 (E_RNA) where: Base-Base interactions energy: -103.460 where: short stacking energy: -49.323 Base-Backbone interact. energy: -0.343 local terms energy: -51.048455 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -164.171853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.171853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.500482 (E_RNA) where: Base-Base interactions energy: -101.179 where: short stacking energy: -50.320 Base-Backbone interact. energy: -0.004 local terms energy: -66.317639 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 3.329 (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: 337 Temperature: 1.250000 Total energy: -139.839674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.839674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.952104 (E_RNA) where: Base-Base interactions energy: -89.531 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.126 local terms energy: -58.295228 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -138.712278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.712278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.216519 (E_RNA) where: Base-Base interactions energy: -85.298 where: short stacking energy: -42.528 Base-Backbone interact. energy: -0.326 local terms energy: -57.075066 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 3.504 (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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -134.542003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.542003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.073574 (E_RNA) where: Base-Base interactions energy: -95.175 where: short stacking energy: -42.336 Base-Backbone interact. energy: 2.905 local terms energy: -46.803633 where: bonds (distance) C4'-P energy: -7.061 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -4.910 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 4.532 (S_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: 338 Temperature: 0.900000 Total energy: -186.609277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.609277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.505447 (E_RNA) where: Base-Base interactions energy: -116.352 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.002 local terms energy: -71.151688 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -19.419 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -171.204341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.204341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.456994 (E_RNA) where: Base-Base interactions energy: -112.899 where: short stacking energy: -52.864 Base-Backbone interact. energy: -0.502 local terms energy: -60.788142 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -174.047052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.047052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.645242 (E_RNA) where: Base-Base interactions energy: -109.489 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.078 local terms energy: -66.078616 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 1.598 (S_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: 338 Temperature: 1.050000 Total energy: -165.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.384069 (E_RNA) where: Base-Base interactions energy: -105.913 where: short stacking energy: -52.649 Base-Backbone interact. energy: -0.003 local terms energy: -65.194254 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -162.409471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.409471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.959981 (E_RNA) where: Base-Base interactions energy: -107.600 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.000 local terms energy: -59.880984 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -154.505403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.505403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.274136 (E_RNA) where: Base-Base interactions energy: -97.811 where: short stacking energy: -38.884 Base-Backbone interact. energy: -0.729 local terms energy: -59.734383 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 3.769 (S_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: 338 Temperature: 1.200000 Total energy: -160.982265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.982265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.221929 (E_RNA) where: Base-Base interactions energy: -101.632 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.400 local terms energy: -62.289823 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -140.491075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.491075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.826716 (E_RNA) where: Base-Base interactions energy: -85.685 where: short stacking energy: -41.605 Base-Backbone interact. energy: -0.017 local terms energy: -57.460671 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -143.088827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.088827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.393865 (E_RNA) where: Base-Base interactions energy: -95.735 where: short stacking energy: -44.006 Base-Backbone interact. energy: -0.032 local terms energy: -50.626517 where: bonds (distance) C4'-P energy: -5.575 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -133.539351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.539351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.492863 (E_RNA) where: Base-Base interactions energy: -90.504 where: short stacking energy: -38.475 Base-Backbone interact. energy: 1.302 local terms energy: -50.297166 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 4.954 (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: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -186.904534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.904534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.136699 (E_RNA) where: Base-Base interactions energy: -114.563 where: short stacking energy: -61.652 Base-Backbone interact. energy: -0.002 local terms energy: -74.571124 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 2.232 (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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -180.193952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.193952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.168923 (E_RNA) where: Base-Base interactions energy: -112.281 where: short stacking energy: -47.802 Base-Backbone interact. energy: -0.413 local terms energy: -68.927552 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -175.480733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.480733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.062850 (E_RNA) where: Base-Base interactions energy: -121.257 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.724 local terms energy: -59.132230 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -11.146 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 5.582 (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: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -181.695922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.695922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.081121 (E_RNA) where: Base-Base interactions energy: -126.788 where: short stacking energy: -56.020 Base-Backbone interact. energy: -0.380 local terms energy: -59.913231 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -15.053 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -151.765541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.765541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418083 (E_RNA) where: Base-Base interactions energy: -90.208 where: short stacking energy: -43.078 Base-Backbone interact. energy: -0.013 local terms energy: -65.336383 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -159.027190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.027190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.399434 (E_RNA) where: Base-Base interactions energy: -98.845 where: short stacking energy: -47.616 Base-Backbone interact. energy: -0.084 local terms energy: -64.544409 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -150.700750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.683930 (E_RNA) where: Base-Base interactions energy: -95.972 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.007 local terms energy: -61.025204 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -127.671307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.671307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.865033 (E_RNA) where: Base-Base interactions energy: -85.037 where: short stacking energy: -35.367 Base-Backbone interact. energy: -0.183 local terms energy: -48.884587 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -2.237 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -125.103995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.770913 (E_RNA) where: Base-Base interactions energy: -80.321 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.008 local terms energy: -56.658958 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 11.667 (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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -116.220717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.220717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.220406 (E_RNA) where: Base-Base interactions energy: -79.882 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.183 local terms energy: -46.381094 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -180.736913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.736913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.705658 (E_RNA) where: Base-Base interactions energy: -112.089 where: short stacking energy: -55.268 Base-Backbone interact. energy: -0.000 local terms energy: -70.512175 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -182.660103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.660103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.987789 (E_RNA) where: Base-Base interactions energy: -112.908 where: short stacking energy: -53.136 Base-Backbone interact. energy: -0.673 local terms energy: -71.299404 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -177.119165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.119165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.943065 (E_RNA) where: Base-Base interactions energy: -113.638 where: short stacking energy: -48.407 Base-Backbone interact. energy: -0.011 local terms energy: -70.148482 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 5.824 (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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -162.869317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.869317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.332033 (E_RNA) where: Base-Base interactions energy: -109.163 where: short stacking energy: -50.367 Base-Backbone interact. energy: -0.011 local terms energy: -58.157205 where: bonds (distance) C4'-P energy: -8.448 bonds (distance) P-C4' energy: -9.015 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 4.463 (S_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: 340 Temperature: 1.100000 Total energy: -154.553641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.553641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.846328 (E_RNA) where: Base-Base interactions energy: -97.854 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.667 local terms energy: -63.149030 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -126.283326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.283326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.653952 (E_RNA) where: Base-Base interactions energy: -79.196 where: short stacking energy: -33.054 Base-Backbone interact. energy: 0.427 local terms energy: -56.157951 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -1.349 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -152.850735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.850735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.839950 (E_RNA) where: Base-Base interactions energy: -97.562 where: short stacking energy: -51.314 Base-Backbone interact. energy: -0.336 local terms energy: -58.932618 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -9.738 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -150.827755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.827755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.770029 (E_RNA) where: Base-Base interactions energy: -99.949 where: short stacking energy: -47.408 Base-Backbone interact. energy: -0.014 local terms energy: -54.372257 where: bonds (distance) C4'-P energy: -7.660 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -112.814259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.814259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.871610 (E_RNA) where: Base-Base interactions energy: -75.619 where: short stacking energy: -33.983 Base-Backbone interact. energy: -0.150 local terms energy: -46.102962 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -7.329 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -124.849899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.849899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.779441 (E_RNA) where: Base-Base interactions energy: -75.588 where: short stacking energy: -37.330 Base-Backbone interact. energy: -1.198 local terms energy: -55.345320 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 6.930 (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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -182.800201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.800201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.725887 (E_RNA) where: Base-Base interactions energy: -115.655 where: short stacking energy: -55.195 Base-Backbone interact. energy: -0.002 local terms energy: -69.278849 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 1.926 (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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -181.248710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.248710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.335739 (E_RNA) where: Base-Base interactions energy: -119.789 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.005 local terms energy: -63.542007 where: bonds (distance) C4'-P energy: -7.616 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 2.087 (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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -167.283393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.283393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.884081 (E_RNA) where: Base-Base interactions energy: -107.515 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.075 local terms energy: -64.408808 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 4.601 (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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -172.578437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.578437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.913525 (E_RNA) where: Base-Base interactions energy: -110.065 where: short stacking energy: -49.128 Base-Backbone interact. energy: -0.383 local terms energy: -64.848668 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -165.648574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.648574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.597596 (E_RNA) where: Base-Base interactions energy: -105.567 where: short stacking energy: -59.503 Base-Backbone interact. energy: 0.100 local terms energy: -62.130617 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 1.949 (S_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: 341 Temperature: 1.150000 Total energy: -154.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.718336 (E_RNA) where: Base-Base interactions energy: -95.606 where: short stacking energy: -45.848 Base-Backbone interact. energy: -0.004 local terms energy: -62.108849 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -15.294 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -151.096837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.096837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.237592 (E_RNA) where: Base-Base interactions energy: -97.616 where: short stacking energy: -37.155 Base-Backbone interact. energy: -1.038 local terms energy: -57.582901 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -13.631 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: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -136.893245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.893245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.372330 (E_RNA) where: Base-Base interactions energy: -85.249 where: short stacking energy: -35.832 Base-Backbone interact. energy: -0.048 local terms energy: -57.075506 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 5.479 (S_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: 341 Temperature: 1.300000 Total energy: -130.533737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.533737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.123041 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.107 local terms energy: -47.082337 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -137.322516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.322516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.131005 (E_RNA) where: Base-Base interactions energy: -89.101 where: short stacking energy: -50.190 Base-Backbone interact. energy: -0.025 local terms energy: -54.005658 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -9.451 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -17.939 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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -185.653983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.653983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.644455 (E_RNA) where: Base-Base interactions energy: -118.642 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.324 local terms energy: -70.621920 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -178.384673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.384673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.329651 (E_RNA) where: Base-Base interactions energy: -114.406 where: short stacking energy: -56.195 Base-Backbone interact. energy: -0.000 local terms energy: -66.262978 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -168.009723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.009723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.487781 (E_RNA) where: Base-Base interactions energy: -111.554 where: short stacking energy: -57.778 Base-Backbone interact. energy: -0.389 local terms energy: -61.366969 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -160.388145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.388145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.254564 (E_RNA) where: Base-Base interactions energy: -108.664 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.079 local terms energy: -56.511451 where: bonds (distance) C4'-P energy: -6.178 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -154.821670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.821670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.964498 (E_RNA) where: Base-Base interactions energy: -97.239 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.416 local terms energy: -61.356982 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -160.458767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.458767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.196331 (E_RNA) where: Base-Base interactions energy: -97.615 where: short stacking energy: -54.178 Base-Backbone interact. energy: 0.693 local terms energy: -66.163131 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -125.629352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.629352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.183891 (E_RNA) where: Base-Base interactions energy: -81.242 where: short stacking energy: -24.293 Base-Backbone interact. energy: -1.279 local terms energy: -54.662746 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 11.555 (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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -136.599610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.599610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.061328 (E_RNA) where: Base-Base interactions energy: -87.872 where: short stacking energy: -40.185 Base-Backbone interact. energy: -0.002 local terms energy: -59.187035 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 10.462 (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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -111.490826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.490826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.258656 (E_RNA) where: Base-Base interactions energy: -66.716 where: short stacking energy: -32.794 Base-Backbone interact. energy: -0.105 local terms energy: -57.805182 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -122.646179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.646179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.043596 (E_RNA) where: Base-Base interactions energy: -84.553 where: short stacking energy: -42.361 Base-Backbone interact. energy: -0.047 local terms energy: -43.443449 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -2.960 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -179.649943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.649943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.450288 (E_RNA) where: Base-Base interactions energy: -111.368 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.000 local terms energy: -70.203963 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -183.144748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.144748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.732665 (E_RNA) where: Base-Base interactions energy: -118.753 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.004 local terms energy: -69.103219 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -168.462178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.462178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.124150 (E_RNA) where: Base-Base interactions energy: -109.920 where: short stacking energy: -54.829 Base-Backbone interact. energy: -0.001 local terms energy: -62.139370 where: bonds (distance) C4'-P energy: -6.561 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -167.067667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.067667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.290010 (E_RNA) where: Base-Base interactions energy: -107.905 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.000 local terms energy: -61.631517 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -157.884284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.884284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.786791 (E_RNA) where: Base-Base interactions energy: -98.973 where: short stacking energy: -45.925 Base-Backbone interact. energy: -0.000 local terms energy: -62.691356 where: bonds (distance) C4'-P energy: -7.980 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -140.181817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.181817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.172682 (E_RNA) where: Base-Base interactions energy: -84.942 where: short stacking energy: -46.700 Base-Backbone interact. energy: -0.349 local terms energy: -61.881934 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -18.583 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -141.308204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.308204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.028790 (E_RNA) where: Base-Base interactions energy: -91.392 where: short stacking energy: -39.863 Base-Backbone interact. energy: -0.004 local terms energy: -55.583454 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -10.047 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -131.310139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.310139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.632917 (E_RNA) where: Base-Base interactions energy: -87.795 where: short stacking energy: -35.697 Base-Backbone interact. energy: -0.011 local terms energy: -50.685130 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -6.939 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -129.341471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.341471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.788360 (E_RNA) where: Base-Base interactions energy: -80.725 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.017 local terms energy: -54.046392 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -8.922 flat angles C4'-P-C4' energy: -10.714 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -14.355 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -116.214014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.214014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.323813 (E_RNA) where: Base-Base interactions energy: -75.830 where: short stacking energy: -35.231 Base-Backbone interact. energy: -0.160 local terms energy: -53.333467 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 13.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -188.491253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.491253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.491825 (E_RNA) where: Base-Base interactions energy: -120.470 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.000 local terms energy: -69.903866 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -176.285943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.285943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.427863 (E_RNA) where: Base-Base interactions energy: -110.545 where: short stacking energy: -56.690 Base-Backbone interact. energy: -0.240 local terms energy: -66.642697 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -175.053080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.053080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.417125 (E_RNA) where: Base-Base interactions energy: -117.023 where: short stacking energy: -56.510 Base-Backbone interact. energy: -0.511 local terms energy: -59.607545 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -172.756178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.756178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.758118 (E_RNA) where: Base-Base interactions energy: -111.313 where: short stacking energy: -55.852 Base-Backbone interact. energy: -0.003 local terms energy: -69.736569 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -148.308926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.308926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.922470 (E_RNA) where: Base-Base interactions energy: -85.999 where: short stacking energy: -42.815 Base-Backbone interact. energy: -0.017 local terms energy: -69.774045 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -151.536527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.536527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.300288 (E_RNA) where: Base-Base interactions energy: -99.385 where: short stacking energy: -49.486 Base-Backbone interact. energy: -0.295 local terms energy: -56.620296 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -17.265 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -146.104327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.104327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.449001 (E_RNA) where: Base-Base interactions energy: -101.554 where: short stacking energy: -48.509 Base-Backbone interact. energy: -0.050 local terms energy: -49.844889 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -12.419 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: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -145.028246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.028246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.954714 (E_RNA) where: Base-Base interactions energy: -95.930 where: short stacking energy: -34.756 Base-Backbone interact. energy: -0.179 local terms energy: -55.845457 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -12.579 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -148.233684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.233684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.868154 (E_RNA) where: Base-Base interactions energy: -89.820 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.001 local terms energy: -60.941572 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -106.740688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.740688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.718542 (E_RNA) where: Base-Base interactions energy: -73.788 where: short stacking energy: -38.572 Base-Backbone interact. energy: -0.164 local terms energy: -49.766045 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 16.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -183.961782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.961782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.852074 (E_RNA) where: Base-Base interactions energy: -118.590 where: short stacking energy: -54.718 Base-Backbone interact. energy: -0.486 local terms energy: -66.775757 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 1.890 (S_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: 345 Temperature: 0.950000 Total energy: -180.713902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.713902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.139391 (E_RNA) where: Base-Base interactions energy: -111.569 where: short stacking energy: -53.125 Base-Backbone interact. energy: -0.383 local terms energy: -70.187387 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 1.425 (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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -181.788264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.788264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.269997 (E_RNA) where: Base-Base interactions energy: -121.340 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.293 local terms energy: -61.884126 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -153.547513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.547513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.234918 (E_RNA) where: Base-Base interactions energy: -96.512 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.011 local terms energy: -62.384085 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -163.862489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.862489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.959140 (E_RNA) where: Base-Base interactions energy: -104.197 where: short stacking energy: -50.771 Base-Backbone interact. energy: -0.117 local terms energy: -68.527382 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -145.610297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.610297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.179375 (E_RNA) where: Base-Base interactions energy: -89.012 where: short stacking energy: -41.609 Base-Backbone interact. energy: -1.037 local terms energy: -63.129531 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 7.569 (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: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -152.441800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.441800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.857994 (E_RNA) where: Base-Base interactions energy: -95.954 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.634 local terms energy: -60.184299 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -9.179 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -156.553058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.553058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.682665 (E_RNA) where: Base-Base interactions energy: -99.272 where: short stacking energy: -43.049 Base-Backbone interact. energy: -0.002 local terms energy: -61.408645 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 4.130 (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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -123.856797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.856797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.441959 (E_RNA) where: Base-Base interactions energy: -86.542 where: short stacking energy: -40.798 Base-Backbone interact. energy: 0.637 local terms energy: -49.374737 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -110.278841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.278841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.511873 (E_RNA) where: Base-Base interactions energy: -78.696 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.142 local terms energy: -48.216164 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 15.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -183.754852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.754852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.783973 (E_RNA) where: Base-Base interactions energy: -118.138 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.003 local terms energy: -67.168110 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -180.669645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.669645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.852658 (E_RNA) where: Base-Base interactions energy: -116.502 where: short stacking energy: -54.821 Base-Backbone interact. energy: -0.172 local terms energy: -67.179185 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -177.769323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.769323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.499625 (E_RNA) where: Base-Base interactions energy: -111.633 where: short stacking energy: -54.151 Base-Backbone interact. energy: -0.619 local terms energy: -67.519826 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 1.730 (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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -157.008193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.008193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.935818 (E_RNA) where: Base-Base interactions energy: -99.154 where: short stacking energy: -47.481 Base-Backbone interact. energy: -0.156 local terms energy: -61.626132 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 3.928 (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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -152.722977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.722977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.317194 (E_RNA) where: Base-Base interactions energy: -105.278 where: short stacking energy: -41.683 Base-Backbone interact. energy: -0.005 local terms energy: -52.218756 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -145.153409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.153409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.248047 (E_RNA) where: Base-Base interactions energy: -95.794 where: short stacking energy: -42.559 Base-Backbone interact. energy: -0.116 local terms energy: -57.726024 where: bonds (distance) C4'-P energy: -5.764 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -145.288928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.288928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.521370 (E_RNA) where: Base-Base interactions energy: -87.931 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.731 local terms energy: -60.859293 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 4.232 (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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -123.867401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.867401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.957652 (E_RNA) where: Base-Base interactions energy: -74.149 where: short stacking energy: -30.973 Base-Backbone interact. energy: -0.008 local terms energy: -57.652163 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -112.261605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.261605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.771680 (E_RNA) where: Base-Base interactions energy: -66.764 where: short stacking energy: -27.107 Base-Backbone interact. energy: -1.296 local terms energy: -52.180259 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -104.032985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.032985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.188660 (E_RNA) where: Base-Base interactions energy: -70.437 where: short stacking energy: -31.331 Base-Backbone interact. energy: -0.700 local terms energy: -44.242403 where: bonds (distance) C4'-P energy: -6.865 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 10.156 (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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -185.303138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.303138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.423077 (E_RNA) where: Base-Base interactions energy: -113.747 where: short stacking energy: -52.829 Base-Backbone interact. energy: -0.000 local terms energy: -72.842719 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -179.632843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.632843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.272504 (E_RNA) where: Base-Base interactions energy: -116.553 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.002 local terms energy: -64.717909 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 1.640 (S_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: 347 Temperature: 1.000000 Total energy: -174.052796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.052796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.304992 (E_RNA) where: Base-Base interactions energy: -109.563 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.003 local terms energy: -69.375468 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -167.786106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.786106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.546473 (E_RNA) where: Base-Base interactions energy: -113.626 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.717 local terms energy: -60.635944 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 6.760 (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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -164.193697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.193697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.975775 (E_RNA) where: Base-Base interactions energy: -102.416 where: short stacking energy: -44.566 Base-Backbone interact. energy: -0.004 local terms energy: -64.566997 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -155.289476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.289476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.637709 (E_RNA) where: Base-Base interactions energy: -97.831 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.007 local terms energy: -62.799824 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -19.008 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -136.239241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.239241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.499166 (E_RNA) where: Base-Base interactions energy: -85.724 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.127 local terms energy: -60.261883 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -136.448519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.448519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.237519 (E_RNA) where: Base-Base interactions energy: -89.793 where: short stacking energy: -46.724 Base-Backbone interact. energy: -0.004 local terms energy: -50.956715 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -7.011 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -117.279266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.279266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.196509 (E_RNA) where: Base-Base interactions energy: -74.044 where: short stacking energy: -40.419 Base-Backbone interact. energy: 0.371 local terms energy: -51.523465 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -9.363 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -128.485904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.485904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.751366 (E_RNA) where: Base-Base interactions energy: -91.476 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.007 local terms energy: -46.268447 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -8.369 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -1.241 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -183.437402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.437402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.344705 (E_RNA) where: Base-Base interactions energy: -114.594 where: short stacking energy: -56.864 Base-Backbone interact. energy: -0.592 local terms energy: -70.158684 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -183.076314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.076314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.749899 (E_RNA) where: Base-Base interactions energy: -114.865 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.412 local terms energy: -69.473458 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -173.858084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.858084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.362118 (E_RNA) where: Base-Base interactions energy: -108.830 where: short stacking energy: -55.997 Base-Backbone interact. energy: -0.000 local terms energy: -67.532003 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 2.504 (S_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: 348 Temperature: 1.050000 Total energy: -184.158279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.158279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.976988 (E_RNA) where: Base-Base interactions energy: -118.517 where: short stacking energy: -59.895 Base-Backbone interact. energy: -0.723 local terms energy: -65.736374 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -19.790 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -169.578380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.578380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.384130 (E_RNA) where: Base-Base interactions energy: -114.075 where: short stacking energy: -51.053 Base-Backbone interact. energy: -0.356 local terms energy: -59.952680 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 4.806 (S_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: 348 Temperature: 1.150000 Total energy: -166.296906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.296906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.034784 (E_RNA) where: Base-Base interactions energy: -107.252 where: short stacking energy: -47.456 Base-Backbone interact. energy: -0.026 local terms energy: -60.756253 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 1.738 (S_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: 348 Temperature: 1.200000 Total energy: -138.464335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.464335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.147026 (E_RNA) where: Base-Base interactions energy: -82.483 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.202 local terms energy: -59.462260 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 3.683 (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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -157.476889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.476889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.166466 (E_RNA) where: Base-Base interactions energy: -102.607 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.595 local terms energy: -56.678224 where: bonds (distance) C4'-P energy: -7.432 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -133.741631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.741631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.542471 (E_RNA) where: Base-Base interactions energy: -86.322 where: short stacking energy: -40.024 Base-Backbone interact. energy: -0.979 local terms energy: -50.241593 where: bonds (distance) C4'-P energy: -5.475 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -15.505 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -136.906113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.735627 (E_RNA) where: Base-Base interactions energy: -93.674 where: short stacking energy: -48.987 Base-Backbone interact. energy: -0.425 local terms energy: -55.492891 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -185.306777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.306777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.140387 (E_RNA) where: Base-Base interactions energy: -119.947 where: short stacking energy: -53.657 Base-Backbone interact. energy: -0.790 local terms energy: -69.670448 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 4.834 (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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -180.748139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.748139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.410455 (E_RNA) where: Base-Base interactions energy: -116.352 where: short stacking energy: -47.873 Base-Backbone interact. energy: -0.001 local terms energy: -66.058114 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 1.662 (S_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: 349 Temperature: 1.000000 Total energy: -178.724610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.724610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.740881 (E_RNA) where: Base-Base interactions energy: -116.301 where: short stacking energy: -60.211 Base-Backbone interact. energy: -0.000 local terms energy: -64.439322 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 2.016 (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: 349 Temperature: 1.050000 Total energy: -161.824524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.824524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.175044 (E_RNA) where: Base-Base interactions energy: -109.543 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.004 local terms energy: -54.974252 where: bonds (distance) C4'-P energy: -5.238 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 2.351 (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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -169.209165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.209165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.345114 (E_RNA) where: Base-Base interactions energy: -103.020 where: short stacking energy: -51.752 Base-Backbone interact. energy: -0.671 local terms energy: -68.019554 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -145.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.830581 (E_RNA) where: Base-Base interactions energy: -89.302 where: short stacking energy: -46.157 Base-Backbone interact. energy: -0.096 local terms energy: -62.386277 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 4.520 (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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -144.667247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.667247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.910161 (E_RNA) where: Base-Base interactions energy: -93.993 where: short stacking energy: -44.945 Base-Backbone interact. energy: -0.017 local terms energy: -59.968911 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -132.818980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.818980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.989872 (E_RNA) where: Base-Base interactions energy: -88.865 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.412 local terms energy: -50.145696 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -6.840 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -109.474522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.474522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.410122 (E_RNA) where: Base-Base interactions energy: -70.922 where: short stacking energy: -28.870 Base-Backbone interact. energy: -1.487 local terms energy: -43.987243 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -4.334 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -127.287056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.287056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.761883 (E_RNA) where: Base-Base interactions energy: -87.703 where: short stacking energy: -35.542 Base-Backbone interact. energy: -0.052 local terms energy: -44.006843 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -2.069 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -0.349 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 4.475 (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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -180.168387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.168387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.240900 (E_RNA) where: Base-Base interactions energy: -115.259 where: short stacking energy: -53.920 Base-Backbone interact. energy: -0.004 local terms energy: -66.977445 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -188.556917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.556917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.883854 (E_RNA) where: Base-Base interactions energy: -120.460 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.000 local terms energy: -69.423349 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -19.409 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: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -174.323251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.323251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.044458 (E_RNA) where: Base-Base interactions energy: -111.988 where: short stacking energy: -54.781 Base-Backbone interact. energy: -0.003 local terms energy: -65.914432 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 2.721 (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: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -168.717263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.717263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.558425 (E_RNA) where: Base-Base interactions energy: -102.963 where: short stacking energy: -48.253 Base-Backbone interact. energy: -1.142 local terms energy: -67.453391 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 2.841 (S_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: 350 Temperature: 1.100000 Total energy: -163.322722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.322722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.279133 (E_RNA) where: Base-Base interactions energy: -101.168 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.039 local terms energy: -64.366454 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -161.108367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.108367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.562161 (E_RNA) where: Base-Base interactions energy: -109.368 where: short stacking energy: -52.723 Base-Backbone interact. energy: -0.178 local terms energy: -55.610234 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -9.593 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -158.330862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.330862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.230516 (E_RNA) where: Base-Base interactions energy: -97.553 where: short stacking energy: -49.103 Base-Backbone interact. energy: -0.000 local terms energy: -62.676898 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 1.900 (S_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: 350 Temperature: 1.250000 Total energy: -132.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.366076 (E_RNA) where: Base-Base interactions energy: -88.316 where: short stacking energy: -37.699 Base-Backbone interact. energy: -0.008 local terms energy: -52.643774 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -9.973 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -144.599232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.599232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.085009 (E_RNA) where: Base-Base interactions energy: -91.118 where: short stacking energy: -41.111 Base-Backbone interact. energy: -0.010 local terms energy: -61.382904 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -125.326144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.326144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.675267 (E_RNA) where: Base-Base interactions energy: -79.806 where: short stacking energy: -43.053 Base-Backbone interact. energy: -0.021 local terms energy: -50.313197 where: bonds (distance) C4'-P energy: -7.801 bonds (distance) P-C4' energy: -8.713 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -184.363310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.363310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.091872 (E_RNA) where: Base-Base interactions energy: -119.337 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.787 local terms energy: -65.988470 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -181.605155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.605155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.383266 (E_RNA) where: Base-Base interactions energy: -112.456 where: short stacking energy: -56.934 Base-Backbone interact. energy: -0.001 local terms energy: -70.926288 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 1.778 (S_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: 351 Temperature: 1.000000 Total energy: -164.922513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.922513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.725669 (E_RNA) where: Base-Base interactions energy: -110.280 where: short stacking energy: -48.279 Base-Backbone interact. energy: -0.002 local terms energy: -63.156950 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -176.711220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.711220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.670553 (E_RNA) where: Base-Base interactions energy: -113.653 where: short stacking energy: -60.540 Base-Backbone interact. energy: -0.569 local terms energy: -64.437136 where: bonds (distance) C4'-P energy: -7.615 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -171.051800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.051800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.712251 (E_RNA) where: Base-Base interactions energy: -107.751 where: short stacking energy: -52.677 Base-Backbone interact. energy: -0.413 local terms energy: -65.140503 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -167.492185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.492185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.517070 (E_RNA) where: Base-Base interactions energy: -108.318 where: short stacking energy: -54.305 Base-Backbone interact. energy: -0.004 local terms energy: -63.297810 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -164.117421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.117421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.771939 (E_RNA) where: Base-Base interactions energy: -101.053 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.280 local terms energy: -66.516445 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -138.952200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.952200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.935201 (E_RNA) where: Base-Base interactions energy: -78.288 where: short stacking energy: -32.209 Base-Backbone interact. energy: -0.267 local terms energy: -66.103640 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -122.481325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.481325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.174473 (E_RNA) where: Base-Base interactions energy: -94.288 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.863 local terms energy: -37.579435 where: bonds (distance) C4'-P energy: -6.815 bonds (distance) P-C4' energy: -5.302 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -114.348638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.348638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.433697 (E_RNA) where: Base-Base interactions energy: -68.195 where: short stacking energy: -24.873 Base-Backbone interact. energy: -0.149 local terms energy: -60.575287 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 12.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -184.574490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.574490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.476445 (E_RNA) where: Base-Base interactions energy: -118.837 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.334 local terms energy: -67.885186 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -184.709784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.709784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.956084 (E_RNA) where: Base-Base interactions energy: -113.668 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.156 local terms energy: -72.131884 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 1.246 (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: 352 Temperature: 1.000000 Total energy: -169.217003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.217003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.858790 (E_RNA) where: Base-Base interactions energy: -113.043 where: short stacking energy: -48.147 Base-Backbone interact. energy: -0.739 local terms energy: -59.168806 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 3.642 (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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -170.823700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.823700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.906630 (E_RNA) where: Base-Base interactions energy: -109.454 where: short stacking energy: -53.006 Base-Backbone interact. energy: -0.012 local terms energy: -63.322639 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -165.787100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.787100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.502148 (E_RNA) where: Base-Base interactions energy: -103.803 where: short stacking energy: -51.486 Base-Backbone interact. energy: -0.427 local terms energy: -65.271951 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -17.728 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -144.883078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.883078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.901199 (E_RNA) where: Base-Base interactions energy: -92.517 where: short stacking energy: -40.709 Base-Backbone interact. energy: -0.002 local terms energy: -55.382252 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -8.255 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -17.786 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -131.055397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.055397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.711030 (E_RNA) where: Base-Base interactions energy: -89.469 where: short stacking energy: -33.910 Base-Backbone interact. energy: -0.256 local terms energy: -48.847439 where: bonds (distance) C4'-P energy: -5.871 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -145.508937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.508937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.695516 (E_RNA) where: Base-Base interactions energy: -95.785 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.002 local terms energy: -54.384306 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -7.669 flat angles C4'-P-C4' energy: -10.133 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -116.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.079064 (E_RNA) where: Base-Base interactions energy: -81.717 where: short stacking energy: -42.602 Base-Backbone interact. energy: -0.001 local terms energy: -39.384828 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -6.597 flat angles C4'-P-C4' energy: -5.763 flat angles P-C4'-P energy: -3.336 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -129.936019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.936019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.465117 (E_RNA) where: Base-Base interactions energy: -82.192 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.039 local terms energy: -52.049414 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -6.564 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -167.094455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.094455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.313083 (E_RNA) where: Base-Base interactions energy: -111.464 where: short stacking energy: -50.280 Base-Backbone interact. energy: -0.359 local terms energy: -63.132338 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -179.833450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.833450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.806653 (E_RNA) where: Base-Base interactions energy: -111.381 where: short stacking energy: -52.682 Base-Backbone interact. energy: -0.555 local terms energy: -68.870368 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -18.682 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: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -178.073970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.073970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.648541 (E_RNA) where: Base-Base interactions energy: -117.923 where: short stacking energy: -59.993 Base-Backbone interact. energy: -0.001 local terms energy: -62.724945 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 2.575 (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: 353 Temperature: 1.050000 Total energy: -162.364559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.364559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.049934 (E_RNA) where: Base-Base interactions energy: -104.342 where: short stacking energy: -48.467 Base-Backbone interact. energy: 1.212 local terms energy: -62.209978 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -165.845504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.845504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.224912 (E_RNA) where: Base-Base interactions energy: -107.930 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.022 local terms energy: -60.478558 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -9.026 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -158.785561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.785561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.241661 (E_RNA) where: Base-Base interactions energy: -112.312 where: short stacking energy: -51.765 Base-Backbone interact. energy: -0.015 local terms energy: -53.629843 where: bonds (distance) C4'-P energy: -8.990 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -134.833183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.833183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.604059 (E_RNA) where: Base-Base interactions energy: -76.792 where: short stacking energy: -32.029 Base-Backbone interact. energy: -0.065 local terms energy: -66.746740 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -146.142152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.142152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.467209 (E_RNA) where: Base-Base interactions energy: -96.916 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.006 local terms energy: -51.539218 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -6.920 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -134.158529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.158529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.402246 (E_RNA) where: Base-Base interactions energy: -84.151 where: short stacking energy: -43.442 Base-Backbone interact. energy: -0.194 local terms energy: -57.166061 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -105.134806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.770147 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -24.650 Base-Backbone interact. energy: -0.031 local terms energy: -45.137250 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 11.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -178.177687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.177687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.083479 (E_RNA) where: Base-Base interactions energy: -115.940 where: short stacking energy: -55.978 Base-Backbone interact. energy: -0.001 local terms energy: -64.005700 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -171.335359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.335359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.349694 (E_RNA) where: Base-Base interactions energy: -113.405 where: short stacking energy: -54.310 Base-Backbone interact. energy: -0.001 local terms energy: -59.943663 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -14.724 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: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -175.780756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.780756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.671659 (E_RNA) where: Base-Base interactions energy: -108.714 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.021 local terms energy: -70.697352 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -165.331892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.331892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.621088 (E_RNA) where: Base-Base interactions energy: -108.803 where: short stacking energy: -55.805 Base-Backbone interact. energy: -0.000 local terms energy: -61.065470 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -165.624034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.624034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.334138 (E_RNA) where: Base-Base interactions energy: -97.971 where: short stacking energy: -48.554 Base-Backbone interact. energy: -0.569 local terms energy: -71.570565 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -158.127203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.127203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.592976 (E_RNA) where: Base-Base interactions energy: -104.037 where: short stacking energy: -53.147 Base-Backbone interact. energy: -0.307 local terms energy: -58.248598 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 4.466 (S_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: 354 Temperature: 1.200000 Total energy: -133.719709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.719709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.187563 (E_RNA) where: Base-Base interactions energy: -87.660 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.074 local terms energy: -54.452961 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -128.093020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.093020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.993772 (E_RNA) where: Base-Base interactions energy: -84.668 where: short stacking energy: -29.794 Base-Backbone interact. energy: -0.068 local terms energy: -55.075566 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -6.093 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 9.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -110.627886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.627886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.624432 (E_RNA) where: Base-Base interactions energy: -85.212 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.704 local terms energy: -39.397858 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -8.435 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -2.969 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 13.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -119.708117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.708117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.332116 (E_RNA) where: Base-Base interactions energy: -89.131 where: short stacking energy: -35.242 Base-Backbone interact. energy: -0.476 local terms energy: -40.725160 where: bonds (distance) C4'-P energy: -5.521 bonds (distance) P-C4' energy: -9.450 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -3.647 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -175.746414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.746414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.500550 (E_RNA) where: Base-Base interactions energy: -113.281 where: short stacking energy: -57.393 Base-Backbone interact. energy: 0.096 local terms energy: -65.427076 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -184.346916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.346916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.579624 (E_RNA) where: Base-Base interactions energy: -114.395 where: short stacking energy: -56.500 Base-Backbone interact. energy: -0.001 local terms energy: -71.234430 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -171.134496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.134496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.978804 (E_RNA) where: Base-Base interactions energy: -108.601 where: short stacking energy: -55.175 Base-Backbone interact. energy: -0.003 local terms energy: -64.572476 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -171.446305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.446305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.422951 (E_RNA) where: Base-Base interactions energy: -116.549 where: short stacking energy: -47.534 Base-Backbone interact. energy: -0.287 local terms energy: -61.383252 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -153.534288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.534288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.383189 (E_RNA) where: Base-Base interactions energy: -99.261 where: short stacking energy: -42.221 Base-Backbone interact. energy: -0.847 local terms energy: -59.778097 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -125.737920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.737920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.177557 (E_RNA) where: Base-Base interactions energy: -79.013 where: short stacking energy: -44.300 Base-Backbone interact. energy: -0.116 local terms energy: -50.048432 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -150.411293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.411293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.353944 (E_RNA) where: Base-Base interactions energy: -99.610 where: short stacking energy: -48.174 Base-Backbone interact. energy: -0.107 local terms energy: -55.616070 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -7.053 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -126.625318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.625318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.487052 (E_RNA) where: Base-Base interactions energy: -79.993 where: short stacking energy: -39.933 Base-Backbone interact. energy: -0.393 local terms energy: -59.100792 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 12.862 (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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -108.409305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.409305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.519845 (E_RNA) where: Base-Base interactions energy: -74.425 where: short stacking energy: -36.842 Base-Backbone interact. energy: -0.225 local terms energy: -48.004526 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -9.974 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 14.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -101.848635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.848635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.668570 (E_RNA) where: Base-Base interactions energy: -77.877 where: short stacking energy: -33.457 Base-Backbone interact. energy: 1.498 local terms energy: -34.662515 where: bonds (distance) C4'-P energy: -5.810 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -2.834 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -187.001219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.001219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.666647 (E_RNA) where: Base-Base interactions energy: -115.166 where: short stacking energy: -57.510 Base-Backbone interact. energy: -0.589 local terms energy: -73.686781 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -181.950106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.950106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.282222 (E_RNA) where: Base-Base interactions energy: -114.055 where: short stacking energy: -53.586 Base-Backbone interact. energy: -0.037 local terms energy: -71.020122 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -178.211875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.211875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.543475 (E_RNA) where: Base-Base interactions energy: -113.205 where: short stacking energy: -59.693 Base-Backbone interact. energy: -0.008 local terms energy: -66.330924 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 1.332 (S_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: 356 Temperature: 1.050000 Total energy: -166.288855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.288855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.202260 (E_RNA) where: Base-Base interactions energy: -106.496 where: short stacking energy: -50.103 Base-Backbone interact. energy: -0.029 local terms energy: -64.677184 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -16.826 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -143.573346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.573346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.932618 (E_RNA) where: Base-Base interactions energy: -89.431 where: short stacking energy: -47.999 Base-Backbone interact. energy: -0.006 local terms energy: -58.532292 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 4.359 (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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -150.456116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.456116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.193955 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.564 local terms energy: -59.899077 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 2.738 (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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -158.376975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.376975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.174066 (E_RNA) where: Base-Base interactions energy: -98.934 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.004 local terms energy: -62.162858 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -133.230434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.230434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.800549 (E_RNA) where: Base-Base interactions energy: -85.301 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.074 local terms energy: -55.189906 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -133.247074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.247074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.581220 (E_RNA) where: Base-Base interactions energy: -85.905 where: short stacking energy: -32.957 Base-Backbone interact. energy: -0.001 local terms energy: -50.313233 where: bonds (distance) C4'-P energy: -9.098 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -101.720320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.720320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.519140 (E_RNA) where: Base-Base interactions energy: -62.886 where: short stacking energy: -26.794 Base-Backbone interact. energy: -0.095 local terms energy: -48.538247 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -10.432 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 9.799 (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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -182.758840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.758840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.643568 (E_RNA) where: Base-Base interactions energy: -117.594 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.786 local terms energy: -67.547344 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -181.539005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.539005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.833134 (E_RNA) where: Base-Base interactions energy: -113.505 where: short stacking energy: -56.986 Base-Backbone interact. energy: -0.001 local terms energy: -69.326891 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -184.460770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.460770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.862860 (E_RNA) where: Base-Base interactions energy: -113.953 where: short stacking energy: -60.138 Base-Backbone interact. energy: -0.293 local terms energy: -72.467303 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 1.402 (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: 357 Temperature: 1.050000 Total energy: -155.523825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.768741 (E_RNA) where: Base-Base interactions energy: -96.062 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.000 local terms energy: -62.925710 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -157.704407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.704407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.578178 (E_RNA) where: Base-Base interactions energy: -101.516 where: short stacking energy: -43.883 Base-Backbone interact. energy: -0.001 local terms energy: -62.109311 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 5.874 (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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -156.353176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.353176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.637293 (E_RNA) where: Base-Base interactions energy: -95.757 where: short stacking energy: -47.262 Base-Backbone interact. energy: -0.213 local terms energy: -63.666961 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -15.973 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -149.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.041124 (E_RNA) where: Base-Base interactions energy: -96.801 where: short stacking energy: -42.607 Base-Backbone interact. energy: -0.187 local terms energy: -58.053155 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -9.210 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -15.888 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -130.954775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.954775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.964058 (E_RNA) where: Base-Base interactions energy: -85.500 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.015 local terms energy: -54.083839 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -127.694590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.694590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.131995 (E_RNA) where: Base-Base interactions energy: -82.143 where: short stacking energy: -32.481 Base-Backbone interact. energy: -1.040 local terms energy: -50.983680 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -80.979600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.979600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.461486 (E_RNA) where: Base-Base interactions energy: -55.715 where: short stacking energy: -20.097 Base-Backbone interact. energy: -0.191 local terms energy: -42.556000 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -3.811 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 17.482 (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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -185.376157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.376157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.142132 (E_RNA) where: Base-Base interactions energy: -117.175 where: short stacking energy: -58.028 Base-Backbone interact. energy: -0.297 local terms energy: -69.691908 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 1.766 (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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -183.907806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.907806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.978760 (E_RNA) where: Base-Base interactions energy: -116.952 where: short stacking energy: -56.215 Base-Backbone interact. energy: -0.000 local terms energy: -68.026537 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 1.071 (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: 358 Temperature: 1.000000 Total energy: -177.301695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.301695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.958726 (E_RNA) where: Base-Base interactions energy: -111.451 where: short stacking energy: -54.109 Base-Backbone interact. energy: -0.001 local terms energy: -68.169120 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -166.620172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.620172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.714734 (E_RNA) where: Base-Base interactions energy: -99.883 where: short stacking energy: -51.348 Base-Backbone interact. energy: -0.625 local terms energy: -69.206476 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 3.095 (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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -164.579664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.579664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.186592 (E_RNA) where: Base-Base interactions energy: -111.324 where: short stacking energy: -55.294 Base-Backbone interact. energy: -0.224 local terms energy: -58.047068 where: bonds (distance) C4'-P energy: -6.166 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -163.324283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.324283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.518226 (E_RNA) where: Base-Base interactions energy: -110.137 where: short stacking energy: -50.148 Base-Backbone interact. energy: -0.094 local terms energy: -59.183877 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -147.363884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.363884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.983134 (E_RNA) where: Base-Base interactions energy: -91.129 where: short stacking energy: -45.945 Base-Backbone interact. energy: -0.004 local terms energy: -59.850076 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -8.304 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -137.096727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.096727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.635819 (E_RNA) where: Base-Base interactions energy: -87.398 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.113 local terms energy: -57.438626 where: bonds (distance) C4'-P energy: -6.369 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -113.457865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.457865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.468904 (E_RNA) where: Base-Base interactions energy: -69.681 where: short stacking energy: -31.568 Base-Backbone interact. energy: -1.000 local terms energy: -53.788387 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -137.016537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.110182 (E_RNA) where: Base-Base interactions energy: -93.085 where: short stacking energy: -39.657 Base-Backbone interact. energy: -0.038 local terms energy: -53.084691 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -190.510244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.510244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.891942 (E_RNA) where: Base-Base interactions energy: -120.435 where: short stacking energy: -56.158 Base-Backbone interact. energy: -0.001 local terms energy: -72.143408 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -167.542352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.542352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.455236 (E_RNA) where: Base-Base interactions energy: -102.169 where: short stacking energy: -47.155 Base-Backbone interact. energy: -0.340 local terms energy: -67.945579 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 2.913 (S_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: 359 Temperature: 1.000000 Total energy: -166.320675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.320675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.385180 (E_RNA) where: Base-Base interactions energy: -121.866 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.323 local terms energy: -51.834532 where: bonds (distance) C4'-P energy: -7.756 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -156.533329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.533329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.244082 (E_RNA) where: Base-Base interactions energy: -102.633 where: short stacking energy: -47.898 Base-Backbone interact. energy: -0.269 local terms energy: -58.342292 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 4.711 (S_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: 359 Temperature: 1.100000 Total energy: -158.517545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.517545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.770716 (E_RNA) where: Base-Base interactions energy: -94.020 where: short stacking energy: -56.408 Base-Backbone interact. energy: -0.000 local terms energy: -67.751010 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -131.876299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.876299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.850476 (E_RNA) where: Base-Base interactions energy: -76.805 where: short stacking energy: -36.824 Base-Backbone interact. energy: -0.000 local terms energy: -61.319479 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -123.383810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.383810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.476410 (E_RNA) where: Base-Base interactions energy: -72.556 where: short stacking energy: -35.245 Base-Backbone interact. energy: -0.026 local terms energy: -56.459561 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -112.676208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.676208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.915516 (E_RNA) where: Base-Base interactions energy: -71.164 where: short stacking energy: -30.988 Base-Backbone interact. energy: 0.327 local terms energy: -52.550574 where: bonds (distance) C4'-P energy: -7.762 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 10.239 (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: 359 Temperature: 1.300000 Total energy: -131.976190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.976190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.727180 (E_RNA) where: Base-Base interactions energy: -82.504 where: short stacking energy: -35.894 Base-Backbone interact. energy: 1.911 local terms energy: -59.027412 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -124.389846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.679365 (E_RNA) where: Base-Base interactions energy: -73.513 where: short stacking energy: -35.080 Base-Backbone interact. energy: 2.091 local terms energy: -62.515989 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 8.290 (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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -175.684364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.684364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.380986 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -53.037 Base-Backbone interact. energy: -0.003 local terms energy: -71.224169 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -184.737545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.737545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.660795 (E_RNA) where: Base-Base interactions energy: -119.417 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.000 local terms energy: -66.256686 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -167.228102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.228102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.496958 (E_RNA) where: Base-Base interactions energy: -105.795 where: short stacking energy: -48.114 Base-Backbone interact. energy: -0.293 local terms energy: -65.408695 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -142.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.827190 (E_RNA) where: Base-Base interactions energy: -93.643 where: short stacking energy: -42.509 Base-Backbone interact. energy: -0.020 local terms energy: -55.080262 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -156.119342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.119342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.675762 (E_RNA) where: Base-Base interactions energy: -102.627 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.000 local terms energy: -55.049056 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -7.592 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -151.750284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.750284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.515322 (E_RNA) where: Base-Base interactions energy: -97.738 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.002 local terms energy: -58.718127 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -146.110207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.110207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.287855 (E_RNA) where: Base-Base interactions energy: -91.364 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.002 local terms energy: -60.406209 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -102.585329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.585329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774320 (E_RNA) where: Base-Base interactions energy: -80.907 where: short stacking energy: -23.918 Base-Backbone interact. energy: -0.186 local terms energy: -36.398851 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -8.420 flat angles C4'-P-C4' energy: -5.516 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 14.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -128.438709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.438709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.907111 (E_RNA) where: Base-Base interactions energy: -88.290 where: short stacking energy: -33.407 Base-Backbone interact. energy: -0.084 local terms energy: -49.533453 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -8.702 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -126.037023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.037023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.531616 (E_RNA) where: Base-Base interactions energy: -81.676 where: short stacking energy: -39.918 Base-Backbone interact. energy: -0.172 local terms energy: -50.177476 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -190.462347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.462347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.025474 (E_RNA) where: Base-Base interactions energy: -122.868 where: short stacking energy: -56.214 Base-Backbone interact. energy: -0.002 local terms energy: -71.154622 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 3.563 (S_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: 361 Temperature: 0.950000 Total energy: -182.268965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.794159 (E_RNA) where: Base-Base interactions energy: -116.902 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.630 local terms energy: -66.261606 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 1.525 (S_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: 361 Temperature: 1.000000 Total energy: -171.744777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.744777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.295777 (E_RNA) where: Base-Base interactions energy: -104.875 where: short stacking energy: -50.362 Base-Backbone interact. energy: -0.468 local terms energy: -68.088023 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 1.551 (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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -163.424703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.424703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.014967 (E_RNA) where: Base-Base interactions energy: -105.558 where: short stacking energy: -53.457 Base-Backbone interact. energy: -0.013 local terms energy: -61.443266 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -14.108 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -140.094155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.094155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.316858 (E_RNA) where: Base-Base interactions energy: -88.165 where: short stacking energy: -39.079 Base-Backbone interact. energy: -0.086 local terms energy: -60.066149 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -12.360 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: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -142.624148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.624148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.348754 (E_RNA) where: Base-Base interactions energy: -94.129 where: short stacking energy: -40.213 Base-Backbone interact. energy: -0.203 local terms energy: -55.364848 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -141.427216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.427216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.291578 (E_RNA) where: Base-Base interactions energy: -88.618 where: short stacking energy: -37.147 Base-Backbone interact. energy: -1.258 local terms energy: -58.012658 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 5.864 (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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -156.370934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.370934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.712778 (E_RNA) where: Base-Base interactions energy: -102.455 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.010 local terms energy: -56.571487 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -100.799865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.799865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.141690 (E_RNA) where: Base-Base interactions energy: -73.096 where: short stacking energy: -26.059 Base-Backbone interact. energy: -0.603 local terms energy: -44.443056 where: bonds (distance) C4'-P energy: -8.602 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 17.342 (S_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: 361 Temperature: 1.350000 Total energy: -103.020403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.020403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.550073 (E_RNA) where: Base-Base interactions energy: -62.360 where: short stacking energy: -22.638 Base-Backbone interact. energy: 0.107 local terms energy: -49.296719 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -7.872 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 8.530 (S_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: 362 Temperature: 0.900000 Total energy: -177.152325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.152325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.567044 (E_RNA) where: Base-Base interactions energy: -118.405 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.001 local terms energy: -63.311992 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -177.038336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.038336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.997501 (E_RNA) where: Base-Base interactions energy: -112.420 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.291 local terms energy: -65.326420 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.959 (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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -157.096456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.096456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.728947 (E_RNA) where: Base-Base interactions energy: -105.951 where: short stacking energy: -50.323 Base-Backbone interact. energy: -0.895 local terms energy: -56.011691 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -165.489537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.489537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.444478 (E_RNA) where: Base-Base interactions energy: -108.852 where: short stacking energy: -54.278 Base-Backbone interact. energy: -0.001 local terms energy: -59.591083 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -9.151 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 2.955 (S_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: 362 Temperature: 1.100000 Total energy: -145.549316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.549316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.899076 (E_RNA) where: Base-Base interactions energy: -87.633 where: short stacking energy: -44.614 Base-Backbone interact. energy: -0.240 local terms energy: -61.026314 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 3.350 (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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -146.990930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.990930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.262020 (E_RNA) where: Base-Base interactions energy: -88.707 where: short stacking energy: -42.260 Base-Backbone interact. energy: -0.179 local terms energy: -62.670575 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -9.946 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -145.200072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.200072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.528775 (E_RNA) where: Base-Base interactions energy: -93.406 where: short stacking energy: -46.912 Base-Backbone interact. energy: -0.001 local terms energy: -58.121816 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -7.362 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -18.870 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: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -136.535174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.535174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.204552 (E_RNA) where: Base-Base interactions energy: -88.261 where: short stacking energy: -34.613 Base-Backbone interact. energy: -0.106 local terms energy: -53.837312 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -12.593 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -102.977820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.977820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.075113 (E_RNA) where: Base-Base interactions energy: -66.063 where: short stacking energy: -21.841 Base-Backbone interact. energy: 0.177 local terms energy: -48.189458 where: bonds (distance) C4'-P energy: -6.343 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -93.598297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.598297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.378663 (E_RNA) where: Base-Base interactions energy: -55.671 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.084 local terms energy: -48.623296 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 10.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -186.289383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.289383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.966366 (E_RNA) where: Base-Base interactions energy: -122.334 where: short stacking energy: -59.119 Base-Backbone interact. energy: -0.002 local terms energy: -65.647058 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -181.040850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.040850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.439268 (E_RNA) where: Base-Base interactions energy: -118.791 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.000 local terms energy: -64.970185 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -165.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.001508 (E_RNA) where: Base-Base interactions energy: -100.131 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.475 local terms energy: -69.395979 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 4.705 (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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -167.809958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.809958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.876377 (E_RNA) where: Base-Base interactions energy: -110.513 where: short stacking energy: -51.114 Base-Backbone interact. energy: -0.007 local terms energy: -63.205964 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -154.070605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.070605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.482214 (E_RNA) where: Base-Base interactions energy: -94.905 where: short stacking energy: -43.509 Base-Backbone interact. energy: -0.004 local terms energy: -63.990335 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 4.412 (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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -172.894372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.894372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.073418 (E_RNA) where: Base-Base interactions energy: -110.640 where: short stacking energy: -57.930 Base-Backbone interact. energy: -0.002 local terms energy: -64.822732 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -125.209906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.209906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.302186 (E_RNA) where: Base-Base interactions energy: -80.862 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.629 local terms energy: -49.010295 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -9.268 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -131.050993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.050993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.365904 (E_RNA) where: Base-Base interactions energy: -83.062 where: short stacking energy: -36.599 Base-Backbone interact. energy: -0.001 local terms energy: -54.302186 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -6.888 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -88.721876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.721876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.008096 (E_RNA) where: Base-Base interactions energy: -56.312 where: short stacking energy: -29.565 Base-Backbone interact. energy: -1.024 local terms energy: -47.672402 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 16.286 (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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -112.867868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.867868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.949748 (E_RNA) where: Base-Base interactions energy: -69.704 where: short stacking energy: -26.734 Base-Backbone interact. energy: 0.477 local terms energy: -63.909941 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -186.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.337254 (E_RNA) where: Base-Base interactions energy: -114.574 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.000 local terms energy: -73.057988 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -183.473084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.473084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.612649 (E_RNA) where: Base-Base interactions energy: -114.366 where: short stacking energy: -54.742 Base-Backbone interact. energy: -0.722 local terms energy: -69.812601 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -174.211466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.211466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.806823 (E_RNA) where: Base-Base interactions energy: -109.634 where: short stacking energy: -53.726 Base-Backbone interact. energy: -0.000 local terms energy: -68.548707 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -157.702180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.702180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.840935 (E_RNA) where: Base-Base interactions energy: -101.924 where: short stacking energy: -53.338 Base-Backbone interact. energy: -0.001 local terms energy: -59.915532 where: bonds (distance) C4'-P energy: -7.603 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -18.384 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: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -161.027124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.027124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.974949 (E_RNA) where: Base-Base interactions energy: -96.445 where: short stacking energy: -48.224 Base-Backbone interact. energy: -0.861 local terms energy: -67.280099 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 1.948 (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: 364 Temperature: 1.150000 Total energy: -138.314887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.314887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.991379 (E_RNA) where: Base-Base interactions energy: -88.698 where: short stacking energy: -37.400 Base-Backbone interact. energy: -0.013 local terms energy: -54.275147 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -4.875 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -134.664083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.664083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.570958 (E_RNA) where: Base-Base interactions energy: -86.191 where: short stacking energy: -39.349 Base-Backbone interact. energy: -0.070 local terms energy: -56.309960 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -140.297372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.297372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.210940 (E_RNA) where: Base-Base interactions energy: -96.175 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.029 local terms energy: -53.656586 where: bonds (distance) C4'-P energy: -8.566 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -120.379525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.379525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.822110 (E_RNA) where: Base-Base interactions energy: -85.265 where: short stacking energy: -39.746 Base-Backbone interact. energy: -0.046 local terms energy: -50.568869 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -128.367025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.367025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.019813 (E_RNA) where: Base-Base interactions energy: -79.549 where: short stacking energy: -43.305 Base-Backbone interact. energy: 0.158 local terms energy: -54.834944 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -176.736285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.736285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.823613 (E_RNA) where: Base-Base interactions energy: -114.029 where: short stacking energy: -52.520 Base-Backbone interact. energy: -0.001 local terms energy: -65.028482 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 2.087 (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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -178.842859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.842859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.066727 (E_RNA) where: Base-Base interactions energy: -113.449 where: short stacking energy: -60.453 Base-Backbone interact. energy: -0.000 local terms energy: -68.656135 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -178.335520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.335520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.479761 (E_RNA) where: Base-Base interactions energy: -115.164 where: short stacking energy: -58.090 Base-Backbone interact. energy: -0.316 local terms energy: -65.040388 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 2.144 (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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -165.576565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.576565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.456934 (E_RNA) where: Base-Base interactions energy: -111.356 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.100 local terms energy: -59.880714 where: bonds (distance) C4'-P energy: -8.372 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -143.167495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.167495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.327731 (E_RNA) where: Base-Base interactions energy: -87.638 where: short stacking energy: -39.978 Base-Backbone interact. energy: -0.088 local terms energy: -62.602421 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 7.160 (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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -128.333500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.333500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.906320 (E_RNA) where: Base-Base interactions energy: -88.779 where: short stacking energy: -37.949 Base-Backbone interact. energy: -0.002 local terms energy: -51.577395 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -140.279034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.279034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.781999 (E_RNA) where: Base-Base interactions energy: -91.165 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.000 local terms energy: -53.616486 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 4.503 (S_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: 365 Temperature: 1.250000 Total energy: -141.018857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.018857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.613782 (E_RNA) where: Base-Base interactions energy: -85.623 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.118 local terms energy: -58.873120 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -15.557 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -116.146393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.146393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.211706 (E_RNA) where: Base-Base interactions energy: -78.584 where: short stacking energy: -32.845 Base-Backbone interact. energy: -0.072 local terms energy: -48.555683 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 11.065 (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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -120.013768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.013768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.698732 (E_RNA) where: Base-Base interactions energy: -74.752 where: short stacking energy: -34.661 Base-Backbone interact. energy: -0.000 local terms energy: -51.946323 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -7.901 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -14.676 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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -183.372838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.372838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.471916 (E_RNA) where: Base-Base interactions energy: -121.154 where: short stacking energy: -54.770 Base-Backbone interact. energy: -0.002 local terms energy: -65.395907 where: bonds (distance) C4'-P energy: -8.310 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -181.304277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.304277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.411119 (E_RNA) where: Base-Base interactions energy: -109.352 where: short stacking energy: -54.261 Base-Backbone interact. energy: -0.574 local terms energy: -73.769405 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -160.986186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.986186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.757269 (E_RNA) where: Base-Base interactions energy: -105.306 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.786 local terms energy: -59.024956 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -167.447886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.447886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.240150 (E_RNA) where: Base-Base interactions energy: -117.484 where: short stacking energy: -55.775 Base-Backbone interact. energy: -0.626 local terms energy: -52.571410 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 2.792 (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: 366 Temperature: 1.100000 Total energy: -160.598871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.598871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.136599 (E_RNA) where: Base-Base interactions energy: -107.574 where: short stacking energy: -48.524 Base-Backbone interact. energy: -0.006 local terms energy: -61.370872 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -147.086027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.086027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.968154 (E_RNA) where: Base-Base interactions energy: -91.696 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.000 local terms energy: -58.374631 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -9.906 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -159.269011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.269011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.753826 (E_RNA) where: Base-Base interactions energy: -102.530 where: short stacking energy: -54.680 Base-Backbone interact. energy: -0.002 local terms energy: -58.276697 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 1.485 (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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -126.030554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.030554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.464469 (E_RNA) where: Base-Base interactions energy: -90.934 where: short stacking energy: -38.852 Base-Backbone interact. energy: -0.441 local terms energy: -48.089985 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -8.680 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 13.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -117.496372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.496372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.144610 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.046 local terms energy: -43.414752 where: bonds (distance) C4'-P energy: -7.188 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -75.921179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.921179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.080350 (E_RNA) where: Base-Base interactions energy: -45.084 where: short stacking energy: -19.327 Base-Backbone interact. energy: -0.157 local terms energy: -43.236572 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 12.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -187.611616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.611616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.699736 (E_RNA) where: Base-Base interactions energy: -119.870 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.383 local terms energy: -70.185331 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -181.839294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.839294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.284769 (E_RNA) where: Base-Base interactions energy: -115.208 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.240 local terms energy: -67.836771 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -178.852749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.852749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.089280 (E_RNA) where: Base-Base interactions energy: -115.408 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.000 local terms energy: -64.680722 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -9.366 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -169.954334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.954334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.985884 (E_RNA) where: Base-Base interactions energy: -106.810 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.804 local terms energy: -65.371469 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -152.847326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.847326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.036184 (E_RNA) where: Base-Base interactions energy: -98.731 where: short stacking energy: -48.825 Base-Backbone interact. energy: -0.000 local terms energy: -59.222442 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -169.434021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.434021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.502270 (E_RNA) where: Base-Base interactions energy: -104.878 where: short stacking energy: -54.665 Base-Backbone interact. energy: -0.000 local terms energy: -66.624141 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -125.718720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.718720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.951570 (E_RNA) where: Base-Base interactions energy: -84.702 where: short stacking energy: -34.089 Base-Backbone interact. energy: -0.134 local terms energy: -50.240187 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -127.828834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.828834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.765986 (E_RNA) where: Base-Base interactions energy: -82.343 where: short stacking energy: -35.306 Base-Backbone interact. energy: -0.113 local terms energy: -53.583568 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -5.684 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 6.937 (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: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -129.846507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.846507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.068474 (E_RNA) where: Base-Base interactions energy: -82.184 where: short stacking energy: -36.458 Base-Backbone interact. energy: -0.082 local terms energy: -56.288672 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -106.163008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.163008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.258000 (E_RNA) where: Base-Base interactions energy: -87.170 where: short stacking energy: -26.094 Base-Backbone interact. energy: 0.104 local terms energy: -38.192140 where: bonds (distance) C4'-P energy: -3.148 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 19.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -188.080808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.080808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.699184 (E_RNA) where: Base-Base interactions energy: -115.916 where: short stacking energy: -59.019 Base-Backbone interact. energy: -0.026 local terms energy: -73.756410 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 1.618 (S_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: 368 Temperature: 0.950000 Total energy: -176.432672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.432672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.366521 (E_RNA) where: Base-Base interactions energy: -119.078 where: short stacking energy: -59.572 Base-Backbone interact. energy: -0.370 local terms energy: -66.929137 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -164.892543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.892543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.677610 (E_RNA) where: Base-Base interactions energy: -106.345 where: short stacking energy: -51.024 Base-Backbone interact. energy: -0.401 local terms energy: -63.932064 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -16.927 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -166.359466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.359466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.407102 (E_RNA) where: Base-Base interactions energy: -109.549 where: short stacking energy: -48.433 Base-Backbone interact. energy: -0.002 local terms energy: -60.856351 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 4.048 (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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -163.851424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.851424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.306638 (E_RNA) where: Base-Base interactions energy: -107.767 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.095 local terms energy: -60.385019 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -134.836391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.836391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.459557 (E_RNA) where: Base-Base interactions energy: -87.142 where: short stacking energy: -37.011 Base-Backbone interact. energy: -0.037 local terms energy: -54.243325 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -8.936 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -151.690432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.690432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.869306 (E_RNA) where: Base-Base interactions energy: -95.454 where: short stacking energy: -48.925 Base-Backbone interact. energy: -0.000 local terms energy: -59.415369 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 3.179 (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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -136.109241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.109241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.017870 (E_RNA) where: Base-Base interactions energy: -84.057 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.312 local terms energy: -65.181742 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 12.909 (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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -139.702940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.702940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.989501 (E_RNA) where: Base-Base interactions energy: -92.995 where: short stacking energy: -45.152 Base-Backbone interact. energy: -0.001 local terms energy: -51.940458 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -82.409258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.409258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.093448 (E_RNA) where: Base-Base interactions energy: -53.343 where: short stacking energy: -19.879 Base-Backbone interact. energy: -0.136 local terms energy: -40.769913 where: bonds (distance) C4'-P energy: -8.228 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 10.684 (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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -185.128190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.128190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.017874 (E_RNA) where: Base-Base interactions energy: -111.117 where: short stacking energy: -53.019 Base-Backbone interact. energy: -0.000 local terms energy: -76.848665 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -181.364455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.364455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.612165 (E_RNA) where: Base-Base interactions energy: -115.393 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.309 local terms energy: -68.253229 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -171.955500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.955500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.206696 (E_RNA) where: Base-Base interactions energy: -110.811 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.552 local terms energy: -63.502929 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 2.251 (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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -175.686871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.686871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.868554 (E_RNA) where: Base-Base interactions energy: -118.289 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.018 local terms energy: -64.561579 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -147.618617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.618617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.093843 (E_RNA) where: Base-Base interactions energy: -99.600 where: short stacking energy: -38.491 Base-Backbone interact. energy: -0.109 local terms energy: -56.302794 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -153.513837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.513837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.096598 (E_RNA) where: Base-Base interactions energy: -98.238 where: short stacking energy: -42.937 Base-Backbone interact. energy: -0.073 local terms energy: -59.785042 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 4.583 (S_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: 369 Temperature: 1.200000 Total energy: -139.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.411298 (E_RNA) where: Base-Base interactions energy: -86.233 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.038 local terms energy: -61.398044 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -120.866201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.866201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.057423 (E_RNA) where: Base-Base interactions energy: -76.515 where: short stacking energy: -26.459 Base-Backbone interact. energy: -0.027 local terms energy: -55.515418 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 11.191 (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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -143.252548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.252548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.448730 (E_RNA) where: Base-Base interactions energy: -100.094 where: short stacking energy: -47.446 Base-Backbone interact. energy: -0.116 local terms energy: -50.932104 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -9.581 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -90.514293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.514293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.645946 (E_RNA) where: Base-Base interactions energy: -53.698 where: short stacking energy: -24.044 Base-Backbone interact. energy: 2.201 local terms energy: -46.615576 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -181.546490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.546490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.291546 (E_RNA) where: Base-Base interactions energy: -110.902 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.004 local terms energy: -72.575204 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 1.745 (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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -175.913529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.913529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.878929 (E_RNA) where: Base-Base interactions energy: -115.810 where: short stacking energy: -56.042 Base-Backbone interact. energy: -0.077 local terms energy: -62.928881 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -167.215477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.215477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.858644 (E_RNA) where: Base-Base interactions energy: -106.519 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.000 local terms energy: -63.380090 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -172.943107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.943107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.972530 (E_RNA) where: Base-Base interactions energy: -108.549 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.008 local terms energy: -68.423861 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -157.583842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.583842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.228590 (E_RNA) where: Base-Base interactions energy: -97.741 where: short stacking energy: -50.998 Base-Backbone interact. energy: -0.001 local terms energy: -63.651361 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 2.645 (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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -146.717290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.717290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.263036 (E_RNA) where: Base-Base interactions energy: -97.998 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.783 local terms energy: -54.187550 where: bonds (distance) C4'-P energy: -5.918 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -145.410796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.410796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.535744 (E_RNA) where: Base-Base interactions energy: -88.639 where: short stacking energy: -41.111 Base-Backbone interact. energy: -0.000 local terms energy: -62.242500 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -129.224571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.224571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.643961 (E_RNA) where: Base-Base interactions energy: -84.614 where: short stacking energy: -39.369 Base-Backbone interact. energy: -0.164 local terms energy: -52.866686 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -123.228745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.578106 (E_RNA) where: Base-Base interactions energy: -69.967 where: short stacking energy: -31.961 Base-Backbone interact. energy: -0.465 local terms energy: -57.146425 where: bonds (distance) C4'-P energy: -9.300 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -92.366606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.366606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.072834 (E_RNA) where: Base-Base interactions energy: -63.093 where: short stacking energy: -14.331 Base-Backbone interact. energy: -0.031 local terms energy: -41.948769 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 12.706 (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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -181.110242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.110242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.932906 (E_RNA) where: Base-Base interactions energy: -112.426 where: short stacking energy: -57.754 Base-Backbone interact. energy: -0.239 local terms energy: -70.724889 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 1.823 (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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -179.097681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.097681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.014915 (E_RNA) where: Base-Base interactions energy: -118.483 where: short stacking energy: -58.590 Base-Backbone interact. energy: -0.699 local terms energy: -62.346844 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -178.624963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.624963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.727795 (E_RNA) where: Base-Base interactions energy: -116.791 where: short stacking energy: -58.202 Base-Backbone interact. energy: -0.001 local terms energy: -63.419645 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -175.122007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.122007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.934495 (E_RNA) where: Base-Base interactions energy: -109.110 where: short stacking energy: -58.032 Base-Backbone interact. energy: -0.002 local terms energy: -67.823132 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -17.890 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -167.827613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.827613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.559525 (E_RNA) where: Base-Base interactions energy: -103.729 where: short stacking energy: -46.842 Base-Backbone interact. energy: -0.004 local terms energy: -67.857714 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -157.130662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.130662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.450143 (E_RNA) where: Base-Base interactions energy: -96.872 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.007 local terms energy: -64.348362 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -155.376550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.376550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.056656 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -42.771 Base-Backbone interact. energy: -0.000 local terms energy: -65.607208 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -152.760805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.235198 (E_RNA) where: Base-Base interactions energy: -101.113 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.147 local terms energy: -57.668351 where: bonds (distance) C4'-P energy: -4.949 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -131.555813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.555813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.573546 (E_RNA) where: Base-Base interactions energy: -77.692 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.982 local terms energy: -57.948129 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -7.659 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 5.018 (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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -117.557537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.557537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.485065 (E_RNA) where: Base-Base interactions energy: -70.933 where: short stacking energy: -30.453 Base-Backbone interact. energy: -0.882 local terms energy: -50.670976 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -10.188 flat angles P-C4'-P energy: -2.499 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -181.062558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.062558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.506171 (E_RNA) where: Base-Base interactions energy: -113.391 where: short stacking energy: -55.044 Base-Backbone interact. energy: -0.722 local terms energy: -68.393289 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -18.650 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -168.542009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.542009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.913105 (E_RNA) where: Base-Base interactions energy: -109.888 where: short stacking energy: -47.912 Base-Backbone interact. energy: -0.434 local terms energy: -64.397796 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -178.545086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.545086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.295908 (E_RNA) where: Base-Base interactions energy: -114.844 where: short stacking energy: -57.773 Base-Backbone interact. energy: -0.631 local terms energy: -66.699607 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -170.020197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.020197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.817466 (E_RNA) where: Base-Base interactions energy: -104.845 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.000 local terms energy: -68.444855 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -154.591362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.591362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.828179 (E_RNA) where: Base-Base interactions energy: -100.192 where: short stacking energy: -48.550 Base-Backbone interact. energy: -0.010 local terms energy: -56.626028 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -172.295957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.295957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.826807 (E_RNA) where: Base-Base interactions energy: -109.752 where: short stacking energy: -50.399 Base-Backbone interact. energy: -0.101 local terms energy: -64.973436 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 2.531 (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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -154.371823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.371823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.710672 (E_RNA) where: Base-Base interactions energy: -104.237 where: short stacking energy: -47.934 Base-Backbone interact. energy: -0.016 local terms energy: -55.867386 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -114.009431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.009431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.930559 (E_RNA) where: Base-Base interactions energy: -75.848 where: short stacking energy: -32.845 Base-Backbone interact. energy: -0.217 local terms energy: -47.865813 where: bonds (distance) C4'-P energy: -3.563 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -115.840162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.840162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.153749 (E_RNA) where: Base-Base interactions energy: -76.712 where: short stacking energy: -38.073 Base-Backbone interact. energy: -0.001 local terms energy: -52.467239 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -116.736419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.736419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.374026 (E_RNA) where: Base-Base interactions energy: -84.988 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.119 local terms energy: -39.267068 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -4.389 flat angles C4'-P-C4' energy: -5.527 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -181.615180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.615180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.239211 (E_RNA) where: Base-Base interactions energy: -110.958 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.622 local terms energy: -71.660095 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -17.861 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -182.583228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.583228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.238940 (E_RNA) where: Base-Base interactions energy: -116.971 where: short stacking energy: -57.722 Base-Backbone interact. energy: -0.701 local terms energy: -66.719642 where: bonds (distance) C4'-P energy: -7.879 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -169.719395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.719395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.182467 (E_RNA) where: Base-Base interactions energy: -107.288 where: short stacking energy: -48.948 Base-Backbone interact. energy: -0.000 local terms energy: -67.634268 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -156.189737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.306452 (E_RNA) where: Base-Base interactions energy: -104.692 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.164 local terms energy: -56.234807 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -8.757 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -163.925552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.925552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.297588 (E_RNA) where: Base-Base interactions energy: -103.647 where: short stacking energy: -49.964 Base-Backbone interact. energy: -0.366 local terms energy: -62.968470 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -147.751003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.751003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.003916 (E_RNA) where: Base-Base interactions energy: -95.845 where: short stacking energy: -50.896 Base-Backbone interact. energy: -0.021 local terms energy: -56.847717 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -141.204638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.204638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.272928 (E_RNA) where: Base-Base interactions energy: -84.507 where: short stacking energy: -41.003 Base-Backbone interact. energy: -0.006 local terms energy: -60.759350 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -133.343458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.343458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.062138 (E_RNA) where: Base-Base interactions energy: -103.929 where: short stacking energy: -34.574 Base-Backbone interact. energy: -0.417 local terms energy: -36.890745 where: bonds (distance) C4'-P energy: -8.361 bonds (distance) P-C4' energy: -8.159 flat angles C4'-P-C4' energy: -6.827 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -122.589449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.589449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.045771 (E_RNA) where: Base-Base interactions energy: -78.843 where: short stacking energy: -30.396 Base-Backbone interact. energy: 0.912 local terms energy: -55.114148 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 10.456 (S_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: 373 Temperature: 1.350000 Total energy: -124.687621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.687621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.211582 (E_RNA) where: Base-Base interactions energy: -74.391 where: short stacking energy: -34.931 Base-Backbone interact. energy: 0.916 local terms energy: -59.736469 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -10.281 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -180.367610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.367610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.921044 (E_RNA) where: Base-Base interactions energy: -113.257 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.238 local terms energy: -68.425847 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 1.553 (S_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: 374 Temperature: 0.950000 Total energy: -172.512680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.512680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.805344 (E_RNA) where: Base-Base interactions energy: -104.898 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.000 local terms energy: -70.070952 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -177.879135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.879135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.298879 (E_RNA) where: Base-Base interactions energy: -110.662 where: short stacking energy: -53.169 Base-Backbone interact. energy: -0.306 local terms energy: -70.950811 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -172.900046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.900046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.567626 (E_RNA) where: Base-Base interactions energy: -112.618 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.216 local terms energy: -61.963043 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -162.318341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.318341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.706032 (E_RNA) where: Base-Base interactions energy: -101.681 where: short stacking energy: -51.614 Base-Backbone interact. energy: -0.000 local terms energy: -62.293764 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -134.604388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.604388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.224403 (E_RNA) where: Base-Base interactions energy: -89.022 where: short stacking energy: -37.733 Base-Backbone interact. energy: -0.083 local terms energy: -52.237491 where: bonds (distance) C4'-P energy: -9.323 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 5.620 (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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -136.710716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.710716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.634184 (E_RNA) where: Base-Base interactions energy: -88.847 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.600 local terms energy: -50.186638 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -8.393 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 2.923 (S_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: 1.250000 Total energy: -135.461979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.461979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.249253 (E_RNA) where: Base-Base interactions energy: -85.561 where: short stacking energy: -46.180 Base-Backbone interact. energy: -0.136 local terms energy: -55.428961 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -121.470802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.470802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.526674 (E_RNA) where: Base-Base interactions energy: -80.444 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.526 local terms energy: -48.556129 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -11.465 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -118.443865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.443865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.335472 (E_RNA) where: Base-Base interactions energy: -79.567 where: short stacking energy: -37.007 Base-Backbone interact. energy: -0.092 local terms energy: -43.676616 where: bonds (distance) C4'-P energy: -3.908 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -11.655 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -183.773200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.773200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.794495 (E_RNA) where: Base-Base interactions energy: -122.638 where: short stacking energy: -55.156 Base-Backbone interact. energy: -0.372 local terms energy: -66.784656 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -17.969 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -180.468591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.468591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.031801 (E_RNA) where: Base-Base interactions energy: -112.697 where: short stacking energy: -50.571 Base-Backbone interact. energy: -0.258 local terms energy: -71.077004 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 3.563 (S_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: 375 Temperature: 1.000000 Total energy: -178.214732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.214732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.466927 (E_RNA) where: Base-Base interactions energy: -112.444 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.007 local terms energy: -67.265472 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -161.705279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.705279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.251652 (E_RNA) where: Base-Base interactions energy: -109.609 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.357 local terms energy: -56.285338 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 4.546 (S_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: 375 Temperature: 1.100000 Total energy: -168.427803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.427803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.054717 (E_RNA) where: Base-Base interactions energy: -112.274 where: short stacking energy: -58.015 Base-Backbone interact. energy: -0.001 local terms energy: -57.779092 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 1.627 (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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -157.383546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.383546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.547921 (E_RNA) where: Base-Base interactions energy: -106.376 where: short stacking energy: -46.184 Base-Backbone interact. energy: -0.033 local terms energy: -56.139071 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -2.888 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 5.164 (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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -130.366612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.366612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.970101 (E_RNA) where: Base-Base interactions energy: -81.626 where: short stacking energy: -36.578 Base-Backbone interact. energy: -0.149 local terms energy: -55.195068 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 6.603 (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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -153.055071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.055071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.545391 (E_RNA) where: Base-Base interactions energy: -102.313 where: short stacking energy: -48.979 Base-Backbone interact. energy: -0.282 local terms energy: -57.950352 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -5.838 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 7.490 (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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -128.774150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.774150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.438806 (E_RNA) where: Base-Base interactions energy: -84.712 where: short stacking energy: -37.112 Base-Backbone interact. energy: -0.567 local terms energy: -59.355692 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -132.667479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.667479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.175605 (E_RNA) where: Base-Base interactions energy: -81.907 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.001 local terms energy: -57.722080 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -182.198025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.198025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.703691 (E_RNA) where: Base-Base interactions energy: -117.826 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.002 local terms energy: -69.875638 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -178.605726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.605726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.968509 (E_RNA) where: Base-Base interactions energy: -121.443 where: short stacking energy: -60.447 Base-Backbone interact. energy: -0.001 local terms energy: -60.525182 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -177.861956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.861956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.095513 (E_RNA) where: Base-Base interactions energy: -113.264 where: short stacking energy: -57.628 Base-Backbone interact. energy: -0.030 local terms energy: -68.123896 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -177.939725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.939725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.530415 (E_RNA) where: Base-Base interactions energy: -107.917 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.213 local terms energy: -71.585781 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 1.591 (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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -162.684154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.684154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.132205 (E_RNA) where: Base-Base interactions energy: -101.958 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.069 local terms energy: -63.105672 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 2.448 (S_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: 376 Temperature: 1.150000 Total energy: -137.768671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.768671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.334023 (E_RNA) where: Base-Base interactions energy: -87.144 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.803 local terms energy: -55.116562 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -141.645551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.645551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.247937 (E_RNA) where: Base-Base interactions energy: -83.081 where: short stacking energy: -40.312 Base-Backbone interact. energy: -0.006 local terms energy: -62.160624 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 3.602 (S_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: 376 Temperature: 1.250000 Total energy: -158.700831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.700831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.754583 (E_RNA) where: Base-Base interactions energy: -91.139 where: short stacking energy: -39.978 Base-Backbone interact. energy: -0.002 local terms energy: -71.885268 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 4.054 (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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -125.672635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.672635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.440403 (E_RNA) where: Base-Base interactions energy: -76.426 where: short stacking energy: -31.862 Base-Backbone interact. energy: -0.065 local terms energy: -58.949245 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 9.768 (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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -114.442952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.442952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.656683 (E_RNA) where: Base-Base interactions energy: -71.459 where: short stacking energy: -35.937 Base-Backbone interact. energy: -0.075 local terms energy: -48.121825 where: bonds (distance) C4'-P energy: -5.594 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 5.214 (S_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: 377 Temperature: 0.900000 Total energy: -185.666116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.666116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.949690 (E_RNA) where: Base-Base interactions energy: -117.465 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.034 local terms energy: -70.871428 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -182.922215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.922215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.254189 (E_RNA) where: Base-Base interactions energy: -113.452 where: short stacking energy: -58.905 Base-Backbone interact. energy: -0.050 local terms energy: -71.085541 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 1.332 (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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -175.097113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.097113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.362226 (E_RNA) where: Base-Base interactions energy: -112.733 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.042 local terms energy: -65.821914 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -163.660841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.660841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.026886 (E_RNA) where: Base-Base interactions energy: -104.198 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.001 local terms energy: -63.366307 where: bonds (distance) C4'-P energy: -8.179 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -166.362849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.362849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.384271 (E_RNA) where: Base-Base interactions energy: -109.170 where: short stacking energy: -47.325 Base-Backbone interact. energy: -0.009 local terms energy: -63.751617 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -11.341 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -132.150445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.150445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.161655 (E_RNA) where: Base-Base interactions energy: -82.722 where: short stacking energy: -39.750 Base-Backbone interact. energy: -0.003 local terms energy: -53.435836 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 4.011 (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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -139.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.267590 (E_RNA) where: Base-Base interactions energy: -83.204 where: short stacking energy: -46.010 Base-Backbone interact. energy: -0.001 local terms energy: -61.178576 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 5.144 (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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -145.124182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.124182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.867795 (E_RNA) where: Base-Base interactions energy: -84.065 where: short stacking energy: -34.291 Base-Backbone interact. energy: 0.016 local terms energy: -66.818770 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -17.205 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -141.756554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.756554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.494617 (E_RNA) where: Base-Base interactions energy: -91.040 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.004 local terms energy: -58.450699 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -112.447829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.447829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.841435 (E_RNA) where: Base-Base interactions energy: -69.747 where: short stacking energy: -22.351 Base-Backbone interact. energy: 0.307 local terms energy: -56.562427 where: bonds (distance) C4'-P energy: -7.959 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 13.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -179.688847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.265793 (E_RNA) where: Base-Base interactions energy: -111.863 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.001 local terms energy: -69.475235 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -169.277045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.277045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.616119 (E_RNA) where: Base-Base interactions energy: -106.295 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.013 local terms energy: -64.501270 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -174.449717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.449717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.911302 (E_RNA) where: Base-Base interactions energy: -112.613 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.001 local terms energy: -64.212208 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -173.577960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.577960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.905151 (E_RNA) where: Base-Base interactions energy: -107.633 where: short stacking energy: -45.835 Base-Backbone interact. energy: -0.721 local terms energy: -66.550690 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -19.700 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -166.656976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.656976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.932898 (E_RNA) where: Base-Base interactions energy: -105.983 where: short stacking energy: -49.157 Base-Backbone interact. energy: -0.001 local terms energy: -63.662320 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -132.330482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.330482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.293941 (E_RNA) where: Base-Base interactions energy: -90.369 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.002 local terms energy: -49.923067 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -8.924 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -134.228077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.228077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.497662 (E_RNA) where: Base-Base interactions energy: -85.777 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.057 local terms energy: -57.663782 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -128.762804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.342517 (E_RNA) where: Base-Base interactions energy: -87.649 where: short stacking energy: -33.864 Base-Backbone interact. energy: -0.638 local terms energy: -45.353426 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -5.700 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -126.741209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.741209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.966683 (E_RNA) where: Base-Base interactions energy: -87.106 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.398 local terms energy: -50.551309 where: bonds (distance) C4'-P energy: -6.841 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -2.538 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -140.497754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.497754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.943746 (E_RNA) where: Base-Base interactions energy: -104.644 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.237 local terms energy: -41.760453 where: bonds (distance) C4'-P energy: -4.116 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: 0.049 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -190.579562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.579562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.510998 (E_RNA) where: Base-Base interactions energy: -120.400 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.724 local terms energy: -71.387396 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 1.931 (S_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: 379 Temperature: 0.950000 Total energy: -181.984616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.984616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.088009 (E_RNA) where: Base-Base interactions energy: -113.942 where: short stacking energy: -55.384 Base-Backbone interact. energy: -0.279 local terms energy: -69.941435 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -171.181964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.181964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.483249 (E_RNA) where: Base-Base interactions energy: -108.033 where: short stacking energy: -53.936 Base-Backbone interact. energy: -0.000 local terms energy: -64.954449 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -9.902 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -171.723405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.723405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.404412 (E_RNA) where: Base-Base interactions energy: -111.144 where: short stacking energy: -55.220 Base-Backbone interact. energy: -0.433 local terms energy: -62.418998 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 1.681 (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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -137.024219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.024219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.010369 (E_RNA) where: Base-Base interactions energy: -87.325 where: short stacking energy: -30.407 Base-Backbone interact. energy: -0.004 local terms energy: -55.681432 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -131.348567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.348567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.861969 (E_RNA) where: Base-Base interactions energy: -82.168 where: short stacking energy: -32.829 Base-Backbone interact. energy: -0.893 local terms energy: -56.799830 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -145.042651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.042651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.056790 (E_RNA) where: Base-Base interactions energy: -91.241 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.001 local terms energy: -57.815626 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 4.014 (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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -122.076676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.076676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.898236 (E_RNA) where: Base-Base interactions energy: -78.691 where: short stacking energy: -35.465 Base-Backbone interact. energy: 1.225 local terms energy: -51.888795 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -132.948843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.948843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.339876 (E_RNA) where: Base-Base interactions energy: -84.891 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.148 local terms energy: -55.865992 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -9.044 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -11.476 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -123.468117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.468117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.746728 (E_RNA) where: Base-Base interactions energy: -80.458 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.286 local terms energy: -54.284550 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -181.915508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.915508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.236511 (E_RNA) where: Base-Base interactions energy: -114.865 where: short stacking energy: -58.691 Base-Backbone interact. energy: -0.001 local terms energy: -68.718614 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 1.321 (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: 380 Temperature: 0.950000 Total energy: -176.225791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.225791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.128396 (E_RNA) where: Base-Base interactions energy: -114.548 where: short stacking energy: -58.518 Base-Backbone interact. energy: -0.008 local terms energy: -63.932226 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -176.825502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.825502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.904956 (E_RNA) where: Base-Base interactions energy: -117.118 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.125 local terms energy: -62.662280 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 3.079 (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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -169.016039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.016039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.352811 (E_RNA) where: Base-Base interactions energy: -102.442 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.011 local terms energy: -68.898913 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 2.337 (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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -167.844547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.844547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.467452 (E_RNA) where: Base-Base interactions energy: -111.199 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.012 local terms energy: -59.255944 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -15.604 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -134.831647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.831647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.112021 (E_RNA) where: Base-Base interactions energy: -86.615 where: short stacking energy: -33.396 Base-Backbone interact. energy: -0.944 local terms energy: -57.365763 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -133.833310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.833310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.340190 (E_RNA) where: Base-Base interactions energy: -78.254 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.087 local terms energy: -61.330994 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -138.145908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.145908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.705609 (E_RNA) where: Base-Base interactions energy: -82.349 where: short stacking energy: -37.283 Base-Backbone interact. energy: -0.001 local terms energy: -61.652511 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -126.078089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.078089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.169428 (E_RNA) where: Base-Base interactions energy: -81.298 where: short stacking energy: -37.731 Base-Backbone interact. energy: -0.127 local terms energy: -53.744611 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 9.091 (S_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: 380 Temperature: 1.350000 Total energy: -130.556581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.556581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.357612 (E_RNA) where: Base-Base interactions energy: -87.470 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.003 local terms energy: -53.884034 where: bonds (distance) C4'-P energy: -7.309 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 10.801 (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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -187.140725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.140725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.604343 (E_RNA) where: Base-Base interactions energy: -117.429 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.582 local terms energy: -71.124687 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -180.057975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.057975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.873195 (E_RNA) where: Base-Base interactions energy: -114.810 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.002 local terms energy: -67.061017 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -19.290 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -173.168510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.168510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.760985 (E_RNA) where: Base-Base interactions energy: -110.152 where: short stacking energy: -48.515 Base-Backbone interact. energy: -0.005 local terms energy: -64.604074 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 1.592 (S_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: 381 Temperature: 1.050000 Total energy: -177.862040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.862040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.824539 (E_RNA) where: Base-Base interactions energy: -112.236 where: short stacking energy: -53.564 Base-Backbone interact. energy: -0.620 local terms energy: -65.995026 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.962 (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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -168.946865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.946865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.875172 (E_RNA) where: Base-Base interactions energy: -109.461 where: short stacking energy: -54.237 Base-Backbone interact. energy: -0.000 local terms energy: -61.414415 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -8.353 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 1.928 (S_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: 381 Temperature: 1.150000 Total energy: -156.892809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.892809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.408492 (E_RNA) where: Base-Base interactions energy: -103.271 where: short stacking energy: -36.510 Base-Backbone interact. energy: -0.149 local terms energy: -58.989257 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -164.942537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.942537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.071973 (E_RNA) where: Base-Base interactions energy: -106.726 where: short stacking energy: -47.867 Base-Backbone interact. energy: -0.548 local terms energy: -63.797865 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -18.137 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -134.815175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.815175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.221624 (E_RNA) where: Base-Base interactions energy: -84.422 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.028 local terms energy: -58.771129 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 8.406 (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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -139.434084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.434084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.390524 (E_RNA) where: Base-Base interactions energy: -89.944 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.087 local terms energy: -54.359778 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -132.739948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.739948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.096185 (E_RNA) where: Base-Base interactions energy: -86.551 where: short stacking energy: -41.848 Base-Backbone interact. energy: 0.183 local terms energy: -55.727936 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 9.356 (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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -183.325748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.325748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.624624 (E_RNA) where: Base-Base interactions energy: -117.232 where: short stacking energy: -59.376 Base-Backbone interact. energy: -0.000 local terms energy: -70.649817 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -180.065200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.065200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.062125 (E_RNA) where: Base-Base interactions energy: -118.660 where: short stacking energy: -57.077 Base-Backbone interact. energy: -0.296 local terms energy: -63.510630 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -176.362480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.362480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.006706 (E_RNA) where: Base-Base interactions energy: -108.176 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.001 local terms energy: -69.829858 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 1.644 (S_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: 382 Temperature: 1.050000 Total energy: -164.795147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.795147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.274855 (E_RNA) where: Base-Base interactions energy: -102.892 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.018 local terms energy: -64.365415 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 2.480 (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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -156.196953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.196953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.429849 (E_RNA) where: Base-Base interactions energy: -104.365 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.659 local terms energy: -60.113836 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -158.741598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.741598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.659779 (E_RNA) where: Base-Base interactions energy: -97.881 where: short stacking energy: -39.896 Base-Backbone interact. energy: -0.000 local terms energy: -62.778149 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -13.855 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -153.669367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.669367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.020409 (E_RNA) where: Base-Base interactions energy: -98.291 where: short stacking energy: -47.121 Base-Backbone interact. energy: -0.804 local terms energy: -62.338942 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -107.498724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.498724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.006428 (E_RNA) where: Base-Base interactions energy: -66.926 where: short stacking energy: -29.567 Base-Backbone interact. energy: -0.023 local terms energy: -53.204921 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 12.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -137.719892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.719892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.329246 (E_RNA) where: Base-Base interactions energy: -96.093 where: short stacking energy: -36.945 Base-Backbone interact. energy: -0.675 local terms energy: -48.576935 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -9.906 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 7.609 (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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -124.473873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.473873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.395897 (E_RNA) where: Base-Base interactions energy: -83.394 where: short stacking energy: -42.443 Base-Backbone interact. energy: -0.005 local terms energy: -45.997000 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -3.094 tors. eta vs tors. theta energy: -13.662 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -187.559395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.559395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.883627 (E_RNA) where: Base-Base interactions energy: -125.590 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.468 local terms energy: -62.825940 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -182.775123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.775123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.754290 (E_RNA) where: Base-Base interactions energy: -112.639 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.001 local terms energy: -72.188787 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -182.323383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.323383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.709977 (E_RNA) where: Base-Base interactions energy: -116.375 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.413 local terms energy: -66.922194 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -178.641692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.641692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.219769 (E_RNA) where: Base-Base interactions energy: -110.289 where: short stacking energy: -54.541 Base-Backbone interact. energy: -0.486 local terms energy: -69.633408 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 1.578 (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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -140.972133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.972133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.174134 (E_RNA) where: Base-Base interactions energy: -93.543 where: short stacking energy: -46.463 Base-Backbone interact. energy: -0.026 local terms energy: -54.094747 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -158.632355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.632355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.168528 (E_RNA) where: Base-Base interactions energy: -97.104 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.000 local terms energy: -64.309469 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -139.083678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.083678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.112333 (E_RNA) where: Base-Base interactions energy: -87.826 where: short stacking energy: -34.904 Base-Backbone interact. energy: 0.271 local terms energy: -59.053029 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 7.029 (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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -154.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.296179 (E_RNA) where: Base-Base interactions energy: -99.211 where: short stacking energy: -45.749 Base-Backbone interact. energy: -0.794 local terms energy: -58.291457 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 3.328 (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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -142.322770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.322770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.619870 (E_RNA) where: Base-Base interactions energy: -98.229 where: short stacking energy: -49.080 Base-Backbone interact. energy: -0.651 local terms energy: -47.740329 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -5.671 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -120.854280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.854280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.166002 (E_RNA) where: Base-Base interactions energy: -77.479 where: short stacking energy: -34.894 Base-Backbone interact. energy: -1.383 local terms energy: -47.369905 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -8.936 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -186.281465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.281465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.073406 (E_RNA) where: Base-Base interactions energy: -116.146 where: short stacking energy: -59.915 Base-Backbone interact. energy: -0.000 local terms energy: -70.927034 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -180.739451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.739451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.244998 (E_RNA) where: Base-Base interactions energy: -108.863 where: short stacking energy: -56.626 Base-Backbone interact. energy: -0.148 local terms energy: -73.234350 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -173.452069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.452069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.410256 (E_RNA) where: Base-Base interactions energy: -113.289 where: short stacking energy: -56.925 Base-Backbone interact. energy: -0.786 local terms energy: -63.451871 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -9.934 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -166.439539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.439539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.132418 (E_RNA) where: Base-Base interactions energy: -109.059 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.000 local terms energy: -62.072870 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -16.078 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -164.446913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.446913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.825419 (E_RNA) where: Base-Base interactions energy: -101.219 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.001 local terms energy: -64.604890 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -142.794524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.794524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.780198 (E_RNA) where: Base-Base interactions energy: -88.327 where: short stacking energy: -40.640 Base-Backbone interact. energy: -0.049 local terms energy: -59.753140 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -151.755347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.755347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.755960 (E_RNA) where: Base-Base interactions energy: -95.880 where: short stacking energy: -35.760 Base-Backbone interact. energy: -0.014 local terms energy: -61.010170 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 5.001 (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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -133.040988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.040988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.865124 (E_RNA) where: Base-Base interactions energy: -87.557 where: short stacking energy: -33.747 Base-Backbone interact. energy: 0.654 local terms energy: -50.126773 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -137.765634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.765634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.453445 (E_RNA) where: Base-Base interactions energy: -83.052 where: short stacking energy: -41.441 Base-Backbone interact. energy: -0.001 local terms energy: -61.263587 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.863 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -127.097970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.097970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.442510 (E_RNA) where: Base-Base interactions energy: -91.139 where: short stacking energy: -35.424 Base-Backbone interact. energy: -0.299 local terms energy: -42.207351 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -9.526 flat angles P-C4'-P energy: -4.018 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -186.978206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.978206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.753774 (E_RNA) where: Base-Base interactions energy: -116.623 where: short stacking energy: -60.070 Base-Backbone interact. energy: -0.000 local terms energy: -72.130391 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -178.970373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.970373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.628031 (E_RNA) where: Base-Base interactions energy: -107.663 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.572 local terms energy: -72.392652 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -176.276294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.276294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.327532 (E_RNA) where: Base-Base interactions energy: -111.360 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.000 local terms energy: -67.185587 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 2.051 (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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -161.012128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.012128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.045844 (E_RNA) where: Base-Base interactions energy: -103.753 where: short stacking energy: -51.470 Base-Backbone interact. energy: -0.001 local terms energy: -59.379312 where: bonds (distance) C4'-P energy: -5.540 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 2.034 (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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -163.553369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.553369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.177449 (E_RNA) where: Base-Base interactions energy: -100.975 where: short stacking energy: -55.807 Base-Backbone interact. energy: -0.000 local terms energy: -64.202444 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -19.714 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -148.513866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.513866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.573364 (E_RNA) where: Base-Base interactions energy: -93.963 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.046 local terms energy: -61.281635 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -145.178805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.178805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.952742 (E_RNA) where: Base-Base interactions energy: -91.047 where: short stacking energy: -39.384 Base-Backbone interact. energy: -1.341 local terms energy: -62.742752 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -132.835479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.835479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.034427 (E_RNA) where: Base-Base interactions energy: -89.227 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.019 local terms energy: -49.494895 where: bonds (distance) C4'-P energy: -8.519 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -134.552676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.552676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.140987 (E_RNA) where: Base-Base interactions energy: -81.977 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.001 local terms energy: -57.348222 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -111.947308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.947308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.392405 (E_RNA) where: Base-Base interactions energy: -68.645 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.207 local terms energy: -49.559589 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 6.445 (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: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -178.642345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.642345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.064847 (E_RNA) where: Base-Base interactions energy: -109.413 where: short stacking energy: -51.576 Base-Backbone interact. energy: -0.139 local terms energy: -72.061951 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -175.043358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.043358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.563138 (E_RNA) where: Base-Base interactions energy: -110.800 where: short stacking energy: -51.890 Base-Backbone interact. energy: -0.000 local terms energy: -66.565032 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -170.493979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.493979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.207204 (E_RNA) where: Base-Base interactions energy: -111.451 where: short stacking energy: -53.294 Base-Backbone interact. energy: -0.518 local terms energy: -67.072628 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -160.680782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.680782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.714164 (E_RNA) where: Base-Base interactions energy: -100.964 where: short stacking energy: -55.038 Base-Backbone interact. energy: -0.108 local terms energy: -65.397239 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -174.705543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.705543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.848684 (E_RNA) where: Base-Base interactions energy: -105.142 where: short stacking energy: -51.437 Base-Backbone interact. energy: -0.000 local terms energy: -70.706510 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.972 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: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -147.862514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.862514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.167832 (E_RNA) where: Base-Base interactions energy: -97.536 where: short stacking energy: -38.471 Base-Backbone interact. energy: -0.528 local terms energy: -56.231274 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -150.195262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.195262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.817719 (E_RNA) where: Base-Base interactions energy: -95.012 where: short stacking energy: -47.882 Base-Backbone interact. energy: -0.486 local terms energy: -58.088917 where: bonds (distance) C4'-P energy: -5.168 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 2.622 (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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -120.579581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.579581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.015933 (E_RNA) where: Base-Base interactions energy: -89.367 where: short stacking energy: -28.873 Base-Backbone interact. energy: 0.013 local terms energy: -41.722653 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -8.910 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -140.387460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.387460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.961602 (E_RNA) where: Base-Base interactions energy: -91.698 where: short stacking energy: -47.998 Base-Backbone interact. energy: -0.001 local terms energy: -53.408000 where: bonds (distance) C4'-P energy: -6.985 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -122.748810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.748810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.765368 (E_RNA) where: Base-Base interactions energy: -83.858 where: short stacking energy: -37.054 Base-Backbone interact. energy: -0.749 local terms energy: -48.159197 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -8.871 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 10.017 (S_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: 387 Temperature: 0.900000 Total energy: -181.538550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.538550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.575898 (E_RNA) where: Base-Base interactions energy: -115.578 where: short stacking energy: -56.771 Base-Backbone interact. energy: -0.000 local terms energy: -69.378289 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -176.553053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.553053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.314429 (E_RNA) where: Base-Base interactions energy: -113.130 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.007 local terms energy: -65.265790 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -179.762055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.762055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.492450 (E_RNA) where: Base-Base interactions energy: -111.637 where: short stacking energy: -52.553 Base-Backbone interact. energy: -0.004 local terms energy: -68.902608 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.730 (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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -173.315092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.315092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.838837 (E_RNA) where: Base-Base interactions energy: -106.857 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.000 local terms energy: -68.117381 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -165.538314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.538314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.659706 (E_RNA) where: Base-Base interactions energy: -107.470 where: short stacking energy: -49.364 Base-Backbone interact. energy: -0.008 local terms energy: -60.567449 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 2.121 (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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -164.217012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.217012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.782477 (E_RNA) where: Base-Base interactions energy: -109.402 where: short stacking energy: -47.033 Base-Backbone interact. energy: -0.620 local terms energy: -57.521636 where: bonds (distance) C4'-P energy: -4.654 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -147.291119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.291119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.182786 (E_RNA) where: Base-Base interactions energy: -96.488 where: short stacking energy: -43.243 Base-Backbone interact. energy: -0.001 local terms energy: -55.119913 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -6.612 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -141.108439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.108439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.378909 (E_RNA) where: Base-Base interactions energy: -85.803 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.533 local terms energy: -62.484698 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -127.582554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.582554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.474975 (E_RNA) where: Base-Base interactions energy: -80.987 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.035 local terms energy: -54.336749 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -130.796337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.796337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.809515 (E_RNA) where: Base-Base interactions energy: -81.326 where: short stacking energy: -35.093 Base-Backbone interact. energy: -0.076 local terms energy: -55.486192 where: bonds (distance) C4'-P energy: -6.368 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 6.013 (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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -178.606459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.606459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.490333 (E_RNA) where: Base-Base interactions energy: -108.654 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.000 local terms energy: -71.836248 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 1.884 (S_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: 388 Temperature: 0.950000 Total energy: -173.412385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.412385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.193741 (E_RNA) where: Base-Base interactions energy: -111.896 where: short stacking energy: -55.225 Base-Backbone interact. energy: -0.016 local terms energy: -63.281855 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 1.781 (S_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: 388 Temperature: 1.000000 Total energy: -175.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.935866 (E_RNA) where: Base-Base interactions energy: -112.793 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.167 local terms energy: -65.308697 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -167.320887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.320887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.026756 (E_RNA) where: Base-Base interactions energy: -106.617 where: short stacking energy: -45.774 Base-Backbone interact. energy: -0.002 local terms energy: -65.407871 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -17.445 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -146.789576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.789576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.507332 (E_RNA) where: Base-Base interactions energy: -92.612 where: short stacking energy: -44.778 Base-Backbone interact. energy: -0.005 local terms energy: -58.961238 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 4.718 (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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -157.667726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.667726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.313204 (E_RNA) where: Base-Base interactions energy: -105.391 where: short stacking energy: -45.470 Base-Backbone interact. energy: -0.006 local terms energy: -56.734713 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -147.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.309362 (E_RNA) where: Base-Base interactions energy: -97.871 where: short stacking energy: -47.839 Base-Backbone interact. energy: -0.001 local terms energy: -55.071320 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 4.649 (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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -139.416899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.416899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.469367 (E_RNA) where: Base-Base interactions energy: -90.399 where: short stacking energy: -43.404 Base-Backbone interact. energy: -0.006 local terms energy: -51.064624 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -152.916058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.916058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.139761 (E_RNA) where: Base-Base interactions energy: -101.973 where: short stacking energy: -46.510 Base-Backbone interact. energy: 0.866 local terms energy: -56.032503 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 4.224 (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: 388 Temperature: 1.350000 Total energy: -128.880681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.880681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.567054 (E_RNA) where: Base-Base interactions energy: -86.269 where: short stacking energy: -32.299 Base-Backbone interact. energy: -0.447 local terms energy: -53.851057 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 11.686 (S_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: 389 Temperature: 0.900000 Total energy: -179.707403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.707403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.792837 (E_RNA) where: Base-Base interactions energy: -116.478 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.293 local terms energy: -65.021010 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 2.085 (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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -180.860126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.860126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.605999 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.005 local terms energy: -67.793565 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 1.746 (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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -168.784994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.784994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.543372 (E_RNA) where: Base-Base interactions energy: -105.069 where: short stacking energy: -47.727 Base-Backbone interact. energy: -0.000 local terms energy: -66.563471 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -171.141323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.141323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.024081 (E_RNA) where: Base-Base interactions energy: -108.981 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.000 local terms energy: -65.043008 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 2.883 (S_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: 389 Temperature: 1.100000 Total energy: -151.805869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.805869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.837700 (E_RNA) where: Base-Base interactions energy: -94.310 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.000 local terms energy: -68.159705 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -144.472457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.472457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.096221 (E_RNA) where: Base-Base interactions energy: -98.753 where: short stacking energy: -48.999 Base-Backbone interact. energy: -0.001 local terms energy: -52.674101 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -1.105 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -145.952912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.952912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.813026 (E_RNA) where: Base-Base interactions energy: -96.053 where: short stacking energy: -48.607 Base-Backbone interact. energy: -0.211 local terms energy: -58.487305 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -146.303833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.303833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.936986 (E_RNA) where: Base-Base interactions energy: -84.153 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.001 local terms energy: -63.782700 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -130.050090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.050090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.043721 (E_RNA) where: Base-Base interactions energy: -91.445 where: short stacking energy: -41.237 Base-Backbone interact. energy: -0.017 local terms energy: -46.551961 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -120.518523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.518523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.276794 (E_RNA) where: Base-Base interactions energy: -80.477 where: short stacking energy: -29.142 Base-Backbone interact. energy: -0.003 local terms energy: -44.796503 where: bonds (distance) C4'-P energy: -2.154 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -183.345379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.345379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.939973 (E_RNA) where: Base-Base interactions energy: -115.960 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.000 local terms energy: -71.076896 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -168.459962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.459962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.133572 (E_RNA) where: Base-Base interactions energy: -101.418 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.002 local terms energy: -70.495847 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -172.352919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.352919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.691587 (E_RNA) where: Base-Base interactions energy: -109.297 where: short stacking energy: -45.967 Base-Backbone interact. energy: -0.000 local terms energy: -64.909654 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -157.334377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.334377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.810084 (E_RNA) where: Base-Base interactions energy: -98.088 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.001 local terms energy: -61.134757 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -163.586836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.586836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.302270 (E_RNA) where: Base-Base interactions energy: -109.290 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.634 local terms energy: -59.777529 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -146.158350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.158350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.802035 (E_RNA) where: Base-Base interactions energy: -94.277 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.905 local terms energy: -65.619873 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 14.644 (S_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: 390 Temperature: 1.200000 Total energy: -133.368775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.368775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.022104 (E_RNA) where: Base-Base interactions energy: -83.902 where: short stacking energy: -40.124 Base-Backbone interact. energy: -0.370 local terms energy: -58.750261 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 9.653 (S_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: 390 Temperature: 1.250000 Total energy: -138.271222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.271222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.272262 (E_RNA) where: Base-Base interactions energy: -86.304 where: short stacking energy: -34.880 Base-Backbone interact. energy: -0.409 local terms energy: -58.559405 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -12.181 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -151.175509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.175509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.763364 (E_RNA) where: Base-Base interactions energy: -96.605 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.003 local terms energy: -60.265112 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -8.096 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 5.588 (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: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -114.906951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.906951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.568406 (E_RNA) where: Base-Base interactions energy: -73.979 where: short stacking energy: -26.441 Base-Backbone interact. energy: 0.140 local terms energy: -48.358874 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -184.946987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.946987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.874552 (E_RNA) where: Base-Base interactions energy: -119.588 where: short stacking energy: -63.368 Base-Backbone interact. energy: -0.000 local terms energy: -68.407752 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -176.516579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.516579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.205641 (E_RNA) where: Base-Base interactions energy: -118.935 where: short stacking energy: -47.017 Base-Backbone interact. energy: -0.001 local terms energy: -62.270042 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -177.103282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.103282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.691265 (E_RNA) where: Base-Base interactions energy: -110.895 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.006 local terms energy: -68.791150 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -166.921038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.921038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.771273 (E_RNA) where: Base-Base interactions energy: -105.090 where: short stacking energy: -46.271 Base-Backbone interact. energy: -0.591 local terms energy: -66.862046 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -163.802503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.802503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.512436 (E_RNA) where: Base-Base interactions energy: -103.580 where: short stacking energy: -52.174 Base-Backbone interact. energy: -0.332 local terms energy: -62.852942 where: bonds (distance) C4'-P energy: -8.081 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -164.310825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.310825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.342587 (E_RNA) where: Base-Base interactions energy: -100.408 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.591 local terms energy: -66.328832 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -126.071508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.071508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.099467 (E_RNA) where: Base-Base interactions energy: -73.511 where: short stacking energy: -34.057 Base-Backbone interact. energy: -0.010 local terms energy: -57.664516 where: bonds (distance) C4'-P energy: -5.896 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -143.398418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.398418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.350786 (E_RNA) where: Base-Base interactions energy: -84.870 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.113 local terms energy: -63.004920 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -114.096146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.096146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.244087 (E_RNA) where: Base-Base interactions energy: -68.046 where: short stacking energy: -29.086 Base-Backbone interact. energy: -0.286 local terms energy: -51.320491 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -6.952 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -138.434713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.434713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.767486 (E_RNA) where: Base-Base interactions energy: -76.492 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.192 local terms energy: -65.542266 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -182.820719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.820719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.600596 (E_RNA) where: Base-Base interactions energy: -117.953 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.064 local terms energy: -72.205133 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -176.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.183835 (E_RNA) where: Base-Base interactions energy: -108.646 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.614 local terms energy: -69.923287 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 2.188 (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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -171.682746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.682746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.070074 (E_RNA) where: Base-Base interactions energy: -109.957 where: short stacking energy: -51.907 Base-Backbone interact. energy: 0.269 local terms energy: -68.382068 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -180.397081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.397081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.398056 (E_RNA) where: Base-Base interactions energy: -111.867 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.000 local terms energy: -70.114930 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 1.001 (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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -163.017292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.017292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.009869 (E_RNA) where: Base-Base interactions energy: -105.702 where: short stacking energy: -54.691 Base-Backbone interact. energy: -0.000 local terms energy: -60.547019 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -11.773 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -155.415514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.415514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362472 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -52.220 Base-Backbone interact. energy: -0.001 local terms energy: -55.090376 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 1.947 (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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -132.287574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.287574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.791972 (E_RNA) where: Base-Base interactions energy: -78.602 where: short stacking energy: -34.205 Base-Backbone interact. energy: -1.061 local terms energy: -60.128777 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -127.206193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.206193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.290973 (E_RNA) where: Base-Base interactions energy: -95.092 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.396 local terms energy: -42.802848 where: bonds (distance) C4'-P energy: -6.022 bonds (distance) P-C4' energy: -7.120 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 11.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -137.205321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.205321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.559837 (E_RNA) where: Base-Base interactions energy: -84.910 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.035 local terms energy: -56.879842 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -10.354 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -114.004449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.004449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.371752 (E_RNA) where: Base-Base interactions energy: -74.346 where: short stacking energy: -30.001 Base-Backbone interact. energy: 0.024 local terms energy: -46.049219 where: bonds (distance) C4'-P energy: -5.068 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -182.659211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.659211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.614071 (E_RNA) where: Base-Base interactions energy: -122.301 where: short stacking energy: -47.002 Base-Backbone interact. energy: -0.278 local terms energy: -64.043251 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 3.955 (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: 393 Temperature: 0.950000 Total energy: -179.607848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.607848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.991496 (E_RNA) where: Base-Base interactions energy: -113.603 where: short stacking energy: -58.884 Base-Backbone interact. energy: -0.592 local terms energy: -67.370081 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 1.384 (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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -168.870939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.870939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.946421 (E_RNA) where: Base-Base interactions energy: -109.603 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.000 local terms energy: -63.500680 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -175.497718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.497718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.700322 (E_RNA) where: Base-Base interactions energy: -108.745 where: short stacking energy: -53.828 Base-Backbone interact. energy: -0.289 local terms energy: -67.939235 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -150.483246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.483246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.696597 (E_RNA) where: Base-Base interactions energy: -95.812 where: short stacking energy: -46.433 Base-Backbone interact. energy: -0.005 local terms energy: -58.508486 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -139.564329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.564329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.792641 (E_RNA) where: Base-Base interactions energy: -84.049 where: short stacking energy: -46.795 Base-Backbone interact. energy: -0.001 local terms energy: -63.246501 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -151.995457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.995457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.594955 (E_RNA) where: Base-Base interactions energy: -95.805 where: short stacking energy: -46.449 Base-Backbone interact. energy: -0.661 local terms energy: -61.369272 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 5.599 (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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -121.052801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.052801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.542947 (E_RNA) where: Base-Base interactions energy: -90.024 where: short stacking energy: -34.613 Base-Backbone interact. energy: 1.018 local terms energy: -45.537195 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 13.490 (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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -139.657895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.657895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.245241 (E_RNA) where: Base-Base interactions energy: -96.537 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.572 local terms energy: -51.906808 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -8.324 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -123.401770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.401770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.309920 (E_RNA) where: Base-Base interactions energy: -87.593 where: short stacking energy: -40.960 Base-Backbone interact. energy: -0.079 local terms energy: -43.238923 where: bonds (distance) C4'-P energy: -5.397 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -5.085 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -171.846600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.846600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.035378 (E_RNA) where: Base-Base interactions energy: -110.465 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.608 local terms energy: -62.073560 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 1.189 (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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -179.447033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.447033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.963263 (E_RNA) where: Base-Base interactions energy: -116.162 where: short stacking energy: -57.554 Base-Backbone interact. energy: -0.000 local terms energy: -66.868691 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -173.484751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.484751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.561782 (E_RNA) where: Base-Base interactions energy: -110.932 where: short stacking energy: -61.492 Base-Backbone interact. energy: -0.001 local terms energy: -64.649529 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 2.077 (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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -172.304096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.304096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.483859 (E_RNA) where: Base-Base interactions energy: -112.126 where: short stacking energy: -55.860 Base-Backbone interact. energy: -0.006 local terms energy: -65.540630 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 5.180 (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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -148.081483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.081483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.911319 (E_RNA) where: Base-Base interactions energy: -104.084 where: short stacking energy: -53.759 Base-Backbone interact. energy: -0.006 local terms energy: -54.820646 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -5.819 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 10.830 (S_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: 394 Temperature: 1.150000 Total energy: -150.966277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.966277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.966216 (E_RNA) where: Base-Base interactions energy: -97.992 where: short stacking energy: -46.113 Base-Backbone interact. energy: -0.038 local terms energy: -59.544110 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -138.055078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.055078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.818265 (E_RNA) where: Base-Base interactions energy: -97.396 where: short stacking energy: -32.703 Base-Backbone interact. energy: -1.327 local terms energy: -50.190931 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -2.714 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 10.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -150.751044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.751044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.348388 (E_RNA) where: Base-Base interactions energy: -98.624 where: short stacking energy: -44.946 Base-Backbone interact. energy: -0.001 local terms energy: -54.723064 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -129.067665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.067665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.144620 (E_RNA) where: Base-Base interactions energy: -77.847 where: short stacking energy: -40.473 Base-Backbone interact. energy: -0.135 local terms energy: -55.352637 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -5.867 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 4.077 (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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -109.152690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.152690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.664426 (E_RNA) where: Base-Base interactions energy: -82.112 where: short stacking energy: -28.278 Base-Backbone interact. energy: -1.025 local terms energy: -41.781109 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -2.332 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 15.512 (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: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -183.135251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.135251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.970324 (E_RNA) where: Base-Base interactions energy: -117.078 where: short stacking energy: -57.619 Base-Backbone interact. energy: -0.001 local terms energy: -69.014154 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -181.567173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.567173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.227883 (E_RNA) where: Base-Base interactions energy: -117.989 where: short stacking energy: -57.067 Base-Backbone interact. energy: -0.118 local terms energy: -68.478096 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -176.819529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.819529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.899209 (E_RNA) where: Base-Base interactions energy: -108.816 where: short stacking energy: -53.978 Base-Backbone interact. energy: -0.000 local terms energy: -70.082868 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -146.074666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.074666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.837352 (E_RNA) where: Base-Base interactions energy: -99.652 where: short stacking energy: -40.106 Base-Backbone interact. energy: -0.075 local terms energy: -57.110474 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 10.763 (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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -165.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.943666 (E_RNA) where: Base-Base interactions energy: -107.771 where: short stacking energy: -53.258 Base-Backbone interact. energy: -0.000 local terms energy: -60.172146 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 2.457 (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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -148.159247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.159247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.078237 (E_RNA) where: Base-Base interactions energy: -102.163 where: short stacking energy: -40.767 Base-Backbone interact. energy: -0.057 local terms energy: -50.966441 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -4.068 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -143.743289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.743289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.166598 (E_RNA) where: Base-Base interactions energy: -88.832 where: short stacking energy: -39.937 Base-Backbone interact. energy: -0.441 local terms energy: -61.736797 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -130.218878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.218878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.934140 (E_RNA) where: Base-Base interactions energy: -83.243 where: short stacking energy: -40.468 Base-Backbone interact. energy: -0.103 local terms energy: -51.640266 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -119.841159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.841159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.171074 (E_RNA) where: Base-Base interactions energy: -78.570 where: short stacking energy: -37.754 Base-Backbone interact. energy: -0.066 local terms energy: -49.534773 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -107.096854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.096854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.929980 (E_RNA) where: Base-Base interactions energy: -73.900 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.217 local terms energy: -50.837031 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 15.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -179.467417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.467417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.505379 (E_RNA) where: Base-Base interactions energy: -116.235 where: short stacking energy: -58.136 Base-Backbone interact. energy: -0.010 local terms energy: -67.335822 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -183.535196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.535196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.396687 (E_RNA) where: Base-Base interactions energy: -118.704 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.280 local terms energy: -68.639337 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -181.354617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.354617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.957265 (E_RNA) where: Base-Base interactions energy: -120.179 where: short stacking energy: -58.811 Base-Backbone interact. energy: -0.561 local terms energy: -62.217735 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 1.603 (S_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: 396 Temperature: 1.050000 Total energy: -164.045769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.045769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.464689 (E_RNA) where: Base-Base interactions energy: -105.874 where: short stacking energy: -49.479 Base-Backbone interact. energy: -0.007 local terms energy: -61.153317 where: bonds (distance) C4'-P energy: -8.124 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -162.062391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.062391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.690111 (E_RNA) where: Base-Base interactions energy: -104.057 where: short stacking energy: -48.723 Base-Backbone interact. energy: -0.134 local terms energy: -65.926935 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 6.628 (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: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -146.396354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.396354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.597403 (E_RNA) where: Base-Base interactions energy: -99.492 where: short stacking energy: -46.126 Base-Backbone interact. energy: -0.055 local terms energy: -50.703484 where: bonds (distance) C4'-P energy: -1.162 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -139.155334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.155334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.820536 (E_RNA) where: Base-Base interactions energy: -95.543 where: short stacking energy: -46.094 Base-Backbone interact. energy: -1.193 local terms energy: -47.892165 where: bonds (distance) C4'-P energy: -4.977 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -128.115857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.115857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.309381 (E_RNA) where: Base-Base interactions energy: -88.230 where: short stacking energy: -42.356 Base-Backbone interact. energy: -0.011 local terms energy: -46.325054 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -8.102 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -125.414383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.414383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.574328 (E_RNA) where: Base-Base interactions energy: -79.896 where: short stacking energy: -37.709 Base-Backbone interact. energy: -0.037 local terms energy: -54.804435 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -86.392926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.392926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.852116 (E_RNA) where: Base-Base interactions energy: -51.449 where: short stacking energy: -17.700 Base-Backbone interact. energy: -0.599 local terms energy: -46.131374 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -182.928555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.928555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.462559 (E_RNA) where: Base-Base interactions energy: -115.639 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.000 local terms energy: -69.079717 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -177.942369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.942369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.955340 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.320 local terms energy: -67.529968 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -169.531419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.531419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.577885 (E_RNA) where: Base-Base interactions energy: -109.858 where: short stacking energy: -56.217 Base-Backbone interact. energy: -0.204 local terms energy: -64.546309 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -173.368710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.368710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.836029 (E_RNA) where: Base-Base interactions energy: -107.758 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.334 local terms energy: -69.816695 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -161.252690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.252690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.284493 (E_RNA) where: Base-Base interactions energy: -101.611 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.005 local terms energy: -64.449733 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -151.882231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.882231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.343000 (E_RNA) where: Base-Base interactions energy: -99.179 where: short stacking energy: -45.690 Base-Backbone interact. energy: -0.059 local terms energy: -59.104687 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -153.987212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.987212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.904145 (E_RNA) where: Base-Base interactions energy: -104.737 where: short stacking energy: -47.394 Base-Backbone interact. energy: -0.115 local terms energy: -55.759753 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -132.485411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.485411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.577870 (E_RNA) where: Base-Base interactions energy: -86.576 where: short stacking energy: -25.694 Base-Backbone interact. energy: -0.149 local terms energy: -59.185581 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 13.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -106.688906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.688906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.699249 (E_RNA) where: Base-Base interactions energy: -66.262 where: short stacking energy: -28.179 Base-Backbone interact. energy: -0.029 local terms energy: -49.731962 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 9.010 (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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -103.752868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.752868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.273499 (E_RNA) where: Base-Base interactions energy: -69.714 where: short stacking energy: -31.535 Base-Backbone interact. energy: -0.353 local terms energy: -50.243739 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 15.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -183.600117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.600117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.735887 (E_RNA) where: Base-Base interactions energy: -121.613 where: short stacking energy: -56.489 Base-Backbone interact. energy: -0.335 local terms energy: -63.177006 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -177.045482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.045482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.150806 (E_RNA) where: Base-Base interactions energy: -114.492 where: short stacking energy: -54.080 Base-Backbone interact. energy: -0.139 local terms energy: -65.383339 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -163.873741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.873741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.766606 (E_RNA) where: Base-Base interactions energy: -116.031 where: short stacking energy: -48.510 Base-Backbone interact. energy: -0.790 local terms energy: -52.945014 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -165.482139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.482139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.869065 (E_RNA) where: Base-Base interactions energy: -105.481 where: short stacking energy: -49.308 Base-Backbone interact. energy: -0.032 local terms energy: -65.355417 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -162.141186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.141186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.291763 (E_RNA) where: Base-Base interactions energy: -100.055 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.000 local terms energy: -68.284316 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -153.089060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.089060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.897234 (E_RNA) where: Base-Base interactions energy: -96.686 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.666 local terms energy: -61.696056 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -10.360 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -137.287332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.287332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.657370 (E_RNA) where: Base-Base interactions energy: -88.292 where: short stacking energy: -38.709 Base-Backbone interact. energy: -1.605 local terms energy: -53.593867 where: bonds (distance) C4'-P energy: -7.732 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -131.126136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.126136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.517289 (E_RNA) where: Base-Base interactions energy: -79.727 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.005 local terms energy: -55.784576 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 4.391 (S_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: 398 Temperature: 1.300000 Total energy: -132.730141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.730141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.344477 (E_RNA) where: Base-Base interactions energy: -87.503 where: short stacking energy: -39.102 Base-Backbone interact. energy: -0.112 local terms energy: -54.729582 where: bonds (distance) C4'-P energy: -8.183 bonds (distance) P-C4' energy: -9.443 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 9.614 (S_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: 398 Temperature: 1.350000 Total energy: -116.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.189243 (E_RNA) where: Base-Base interactions energy: -83.429 where: short stacking energy: -37.510 Base-Backbone interact. energy: -0.083 local terms energy: -50.000129 where: bonds (distance) C4'-P energy: -5.409 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -186.814198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.814198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.991352 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -55.745 Base-Backbone interact. energy: -0.000 local terms energy: -70.661376 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 2.177 (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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -174.462474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.462474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.123957 (E_RNA) where: Base-Base interactions energy: -108.215 where: short stacking energy: -53.956 Base-Backbone interact. energy: -0.000 local terms energy: -68.429952 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -160.821014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.821014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.788592 (E_RNA) where: Base-Base interactions energy: -102.159 where: short stacking energy: -49.718 Base-Backbone interact. energy: -0.159 local terms energy: -62.470279 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 3.968 (S_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: 399 Temperature: 1.050000 Total energy: -170.118056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.118056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.355913 (E_RNA) where: Base-Base interactions energy: -108.110 where: short stacking energy: -47.776 Base-Backbone interact. energy: -0.000 local terms energy: -63.632786 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -164.740248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.740248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.107466 (E_RNA) where: Base-Base interactions energy: -110.014 where: short stacking energy: -51.604 Base-Backbone interact. energy: -0.400 local terms energy: -61.091510 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -149.599663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.599663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.810309 (E_RNA) where: Base-Base interactions energy: -86.587 where: short stacking energy: -46.196 Base-Backbone interact. energy: -0.002 local terms energy: -66.220492 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -166.157611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.157611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.306563 (E_RNA) where: Base-Base interactions energy: -100.562 where: short stacking energy: -55.289 Base-Backbone interact. energy: -0.001 local terms energy: -69.473048 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 3.149 (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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -128.227716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.227716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.206305 (E_RNA) where: Base-Base interactions energy: -82.824 where: short stacking energy: -34.058 Base-Backbone interact. energy: -0.210 local terms energy: -56.378918 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -128.017543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.017543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.333373 (E_RNA) where: Base-Base interactions energy: -92.740 where: short stacking energy: -30.801 Base-Backbone interact. energy: -1.910 local terms energy: -44.320383 where: bonds (distance) C4'-P energy: -6.804 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -7.735 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -135.613135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.613135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.674843 (E_RNA) where: Base-Base interactions energy: -87.456 where: short stacking energy: -38.004 Base-Backbone interact. energy: 0.308 local terms energy: -57.180564 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -184.217777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.217777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.799135 (E_RNA) where: Base-Base interactions energy: -116.067 where: short stacking energy: -57.608 Base-Backbone interact. energy: -0.000 local terms energy: -70.932533 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -175.848290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.848290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.365578 (E_RNA) where: Base-Base interactions energy: -115.698 where: short stacking energy: -52.928 Base-Backbone interact. energy: -0.009 local terms energy: -63.658411 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -174.199723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.199723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.576026 (E_RNA) where: Base-Base interactions energy: -108.644 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.721 local terms energy: -66.255332 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 1.376 (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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -156.041848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.041848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.497866 (E_RNA) where: Base-Base interactions energy: -103.308 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.396 local terms energy: -60.794004 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 8.456 (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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -159.865587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.865587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.578244 (E_RNA) where: Base-Base interactions energy: -98.693 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.000 local terms energy: -65.141679 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 3.713 (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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -143.216744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.216744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.021445 (E_RNA) where: Base-Base interactions energy: -90.950 where: short stacking energy: -38.664 Base-Backbone interact. energy: -0.055 local terms energy: -62.016058 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 9.805 (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: 400 Temperature: 1.200000 Total energy: -144.903088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.903088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.946667 (E_RNA) where: Base-Base interactions energy: -93.703 where: short stacking energy: -38.835 Base-Backbone interact. energy: -0.712 local terms energy: -55.939318 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -128.953802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.953802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.514200 (E_RNA) where: Base-Base interactions energy: -79.710 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.000 local terms energy: -54.091688 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -0.352 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -123.066443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.066443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.055992 (E_RNA) where: Base-Base interactions energy: -83.583 where: short stacking energy: -35.530 Base-Backbone interact. energy: 0.549 local terms energy: -51.022505 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -11.464 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -128.974487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.974487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.905524 (E_RNA) where: Base-Base interactions energy: -82.789 where: short stacking energy: -41.847 Base-Backbone interact. energy: 0.871 local terms energy: -54.223443 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 6.931 (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: 401 Temperature: 0.900000 Total energy: -181.227843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.227843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.746440 (E_RNA) where: Base-Base interactions energy: -116.004 where: short stacking energy: -58.947 Base-Backbone interact. energy: -0.000 local terms energy: -67.364619 where: bonds (distance) C4'-P energy: -6.409 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -181.163323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.163323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.382996 (E_RNA) where: Base-Base interactions energy: -113.456 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.591 local terms energy: -68.615613 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -177.459379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.459379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.540545 (E_RNA) where: Base-Base interactions energy: -115.503 where: short stacking energy: -56.316 Base-Backbone interact. energy: -0.000 local terms energy: -63.439227 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -161.829503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.829503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.981190 (E_RNA) where: Base-Base interactions energy: -104.241 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.390 local terms energy: -62.786160 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -155.003051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.003051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.512186 (E_RNA) where: Base-Base interactions energy: -95.825 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.000 local terms energy: -63.473990 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -137.320795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.320795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.416731 (E_RNA) where: Base-Base interactions energy: -86.408 where: short stacking energy: -33.931 Base-Backbone interact. energy: -0.314 local terms energy: -58.693900 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 8.096 (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: 401 Temperature: 1.200000 Total energy: -131.776265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.776265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.229532 (E_RNA) where: Base-Base interactions energy: -93.557 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.223 local terms energy: -50.537937 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -149.571247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.571247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.897375 (E_RNA) where: Base-Base interactions energy: -98.232 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.055 local terms energy: -56.163509 where: bonds (distance) C4'-P energy: -8.891 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -141.721120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.721120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.902095 (E_RNA) where: Base-Base interactions energy: -87.613 where: short stacking energy: -40.426 Base-Backbone interact. energy: 0.902 local terms energy: -61.191294 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -16.180 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -123.454993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.454993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.155016 (E_RNA) where: Base-Base interactions energy: -77.391 where: short stacking energy: -33.864 Base-Backbone interact. energy: -0.117 local terms energy: -55.647210 where: bonds (distance) C4'-P energy: -2.975 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -183.972322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.972322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.441253 (E_RNA) where: Base-Base interactions energy: -117.674 where: short stacking energy: -58.472 Base-Backbone interact. energy: -0.005 local terms energy: -68.869492 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -171.044317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.044317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.345240 (E_RNA) where: Base-Base interactions energy: -107.435 where: short stacking energy: -47.789 Base-Backbone interact. energy: -0.012 local terms energy: -64.898401 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -182.585294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.585294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.046353 (E_RNA) where: Base-Base interactions energy: -113.614 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.000 local terms energy: -70.802349 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -148.163933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.163933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.016032 (E_RNA) where: Base-Base interactions energy: -95.118 where: short stacking energy: -44.548 Base-Backbone interact. energy: -0.756 local terms energy: -62.390213 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -158.211619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.211619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.316539 (E_RNA) where: Base-Base interactions energy: -101.105 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.478 local terms energy: -63.102962 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -145.531958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.531958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.225694 (E_RNA) where: Base-Base interactions energy: -93.998 where: short stacking energy: -37.946 Base-Backbone interact. energy: -0.108 local terms energy: -55.119084 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -6.699 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 3.694 (S_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: 402 Temperature: 1.200000 Total energy: -141.530317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.530317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.266958 (E_RNA) where: Base-Base interactions energy: -97.841 where: short stacking energy: -36.973 Base-Backbone interact. energy: -0.012 local terms energy: -59.274422 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 12.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -117.930053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.930053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.702826 (E_RNA) where: Base-Base interactions energy: -82.092 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.266 local terms energy: -44.344872 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -10.588 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -144.525226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.525226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.358313 (E_RNA) where: Base-Base interactions energy: -91.811 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.647 local terms energy: -53.900509 where: bonds (distance) C4'-P energy: -7.077 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 1.833 (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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -127.942832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.942832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.361288 (E_RNA) where: Base-Base interactions energy: -77.594 where: short stacking energy: -38.029 Base-Backbone interact. energy: -0.636 local terms energy: -55.604311 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -189.387356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.387356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.309624 (E_RNA) where: Base-Base interactions energy: -120.268 where: short stacking energy: -55.583 Base-Backbone interact. energy: -0.610 local terms energy: -70.750156 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -181.541252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.541252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.744276 (E_RNA) where: Base-Base interactions energy: -117.516 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.575 local terms energy: -64.653316 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -175.843122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.843122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.596558 (E_RNA) where: Base-Base interactions energy: -115.906 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.010 local terms energy: -63.738539 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -164.621275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.621275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.605626 (E_RNA) where: Base-Base interactions energy: -108.977 where: short stacking energy: -60.957 Base-Backbone interact. energy: -0.009 local terms energy: -61.054522 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -166.476592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.476592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.633600 (E_RNA) where: Base-Base interactions energy: -104.825 where: short stacking energy: -51.727 Base-Backbone interact. energy: -0.006 local terms energy: -63.802886 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -19.117 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -138.290858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.290858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.138666 (E_RNA) where: Base-Base interactions energy: -92.820 where: short stacking energy: -36.208 Base-Backbone interact. energy: -0.184 local terms energy: -52.146481 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -162.366968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.366968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.489039 (E_RNA) where: Base-Base interactions energy: -109.078 where: short stacking energy: -52.940 Base-Backbone interact. energy: -0.000 local terms energy: -55.984205 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -10.263 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -133.559658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.559658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.048089 (E_RNA) where: Base-Base interactions energy: -85.046 where: short stacking energy: -44.296 Base-Backbone interact. energy: -0.000 local terms energy: -55.970917 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -135.217959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.217959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.110718 (E_RNA) where: Base-Base interactions energy: -87.989 where: short stacking energy: -37.704 Base-Backbone interact. energy: -0.005 local terms energy: -54.998954 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -10.337 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -3.071 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 6.893 (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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -120.104560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.104560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.047804 (E_RNA) where: Base-Base interactions energy: -73.874 where: short stacking energy: -25.715 Base-Backbone interact. energy: -0.015 local terms energy: -53.158614 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -10.174 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -186.314219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.314219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.256375 (E_RNA) where: Base-Base interactions energy: -117.057 where: short stacking energy: -60.388 Base-Backbone interact. energy: -0.389 local terms energy: -71.806917 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -172.029885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.029885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.656994 (E_RNA) where: Base-Base interactions energy: -104.064 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.546 local terms energy: -70.801565 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -177.803095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.803095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.790818 (E_RNA) where: Base-Base interactions energy: -112.233 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.113 local terms energy: -68.573981 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -168.344588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.344588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.971031 (E_RNA) where: Base-Base interactions energy: -108.208 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.071 local terms energy: -63.593191 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 2.626 (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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -168.186454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.186454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.014323 (E_RNA) where: Base-Base interactions energy: -110.996 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.001 local terms energy: -58.017082 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.828 (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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -163.872297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.872297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.029514 (E_RNA) where: Base-Base interactions energy: -106.577 where: short stacking energy: -55.845 Base-Backbone interact. energy: -0.003 local terms energy: -66.346041 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -153.456755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.456755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.795684 (E_RNA) where: Base-Base interactions energy: -94.380 where: short stacking energy: -45.736 Base-Backbone interact. energy: -0.030 local terms energy: -64.314990 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -142.770097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.770097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.933967 (E_RNA) where: Base-Base interactions energy: -101.340 where: short stacking energy: -45.784 Base-Backbone interact. energy: 0.320 local terms energy: -45.532845 where: bonds (distance) C4'-P energy: -5.923 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -4.201 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -142.900922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.900922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.548979 (E_RNA) where: Base-Base interactions energy: -103.183 where: short stacking energy: -53.261 Base-Backbone interact. energy: -0.103 local terms energy: -43.442552 where: bonds (distance) C4'-P energy: -0.382 bonds (distance) P-C4' energy: -4.662 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -120.457812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.457812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.258953 (E_RNA) where: Base-Base interactions energy: -72.213 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.001 local terms energy: -51.095230 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -10.318 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 2.801 (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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -188.384303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.384303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.371888 (E_RNA) where: Base-Base interactions energy: -114.106 where: short stacking energy: -62.150 Base-Backbone interact. energy: -0.000 local terms energy: -75.266215 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.988 (S_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: 405 Temperature: 0.950000 Total energy: -182.308992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.308992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.147608 (E_RNA) where: Base-Base interactions energy: -117.424 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.002 local terms energy: -67.423850 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -159.922742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.922742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.276315 (E_RNA) where: Base-Base interactions energy: -108.628 where: short stacking energy: -49.105 Base-Backbone interact. energy: -0.001 local terms energy: -57.730014 where: bonds (distance) C4'-P energy: -9.336 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -182.124957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.124957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.459465 (E_RNA) where: Base-Base interactions energy: -122.126 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.417 local terms energy: -63.916281 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -19.870 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -168.181187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.181187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.199034 (E_RNA) where: Base-Base interactions energy: -113.030 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.003 local terms energy: -58.615027 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -10.097 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -132.561430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.561430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.517342 (E_RNA) where: Base-Base interactions energy: -81.631 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.048 local terms energy: -59.077175 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -151.292072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.292072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.863369 (E_RNA) where: Base-Base interactions energy: -99.059 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.509 local terms energy: -58.836012 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -6.862 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -127.572572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.572572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.735035 (E_RNA) where: Base-Base interactions energy: -87.288 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.492 local terms energy: -47.287384 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -1.650 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -141.757147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.757147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.634457 (E_RNA) where: Base-Base interactions energy: -106.035 where: short stacking energy: -43.200 Base-Backbone interact. energy: -0.398 local terms energy: -42.481491 where: bonds (distance) C4'-P energy: -5.604 bonds (distance) P-C4' energy: -9.590 flat angles C4'-P-C4' energy: -6.281 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 6.877 (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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -129.323849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.323849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.802643 (E_RNA) where: Base-Base interactions energy: -78.886 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.370 local terms energy: -55.546581 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -189.810431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.810431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.666784 (E_RNA) where: Base-Base interactions energy: -122.181 where: short stacking energy: -56.488 Base-Backbone interact. energy: -0.007 local terms energy: -69.824516 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -173.713049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.713049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.073955 (E_RNA) where: Base-Base interactions energy: -115.100 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.383 local terms energy: -62.337303 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -174.889297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.889297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.687506 (E_RNA) where: Base-Base interactions energy: -110.568 where: short stacking energy: -53.468 Base-Backbone interact. energy: -0.002 local terms energy: -66.602837 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 1.798 (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: 406 Temperature: 1.050000 Total energy: -173.530382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.530382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.485109 (E_RNA) where: Base-Base interactions energy: -116.895 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.394 local terms energy: -59.483052 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -159.608339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.608339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.388981 (E_RNA) where: Base-Base interactions energy: -103.389 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.494 local terms energy: -59.505805 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 3.781 (S_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: 406 Temperature: 1.150000 Total energy: -137.783151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.783151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.596885 (E_RNA) where: Base-Base interactions energy: -87.894 where: short stacking energy: -34.771 Base-Backbone interact. energy: -0.602 local terms energy: -60.687395 where: bonds (distance) C4'-P energy: -9.300 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -144.311968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.311968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.594372 (E_RNA) where: Base-Base interactions energy: -96.348 where: short stacking energy: -50.584 Base-Backbone interact. energy: -0.639 local terms energy: -55.309479 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -10.991 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 5.282 (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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -141.107211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.107211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.545604 (E_RNA) where: Base-Base interactions energy: -94.208 where: short stacking energy: -43.149 Base-Backbone interact. energy: 0.124 local terms energy: -54.462503 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 7.438 (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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -149.238327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.238327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.711973 (E_RNA) where: Base-Base interactions energy: -95.208 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.003 local terms energy: -56.641560 where: bonds (distance) C4'-P energy: -5.598 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -113.814672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.814672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.375604 (E_RNA) where: Base-Base interactions energy: -66.248 where: short stacking energy: -26.857 Base-Backbone interact. energy: -0.076 local terms energy: -53.774276 where: bonds (distance) C4'-P energy: -7.535 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -181.592494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.592494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.494544 (E_RNA) where: Base-Base interactions energy: -117.739 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.001 local terms energy: -66.259317 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 1.902 (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: 407 Temperature: 0.950000 Total energy: -182.387041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.387041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.872211 (E_RNA) where: Base-Base interactions energy: -113.400 where: short stacking energy: -58.712 Base-Backbone interact. energy: -0.039 local terms energy: -70.432756 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -20.789 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -159.150701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.150701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.503265 (E_RNA) where: Base-Base interactions energy: -103.707 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.056 local terms energy: -61.083993 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 5.353 (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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -161.859055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.859055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.377220 (E_RNA) where: Base-Base interactions energy: -104.849 where: short stacking energy: -42.254 Base-Backbone interact. energy: -0.159 local terms energy: -65.009931 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -171.459644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.459644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.734637 (E_RNA) where: Base-Base interactions energy: -115.865 where: short stacking energy: -55.029 Base-Backbone interact. energy: -0.000 local terms energy: -61.437984 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -157.649473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.649473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.018353 (E_RNA) where: Base-Base interactions energy: -96.135 where: short stacking energy: -48.827 Base-Backbone interact. energy: -0.041 local terms energy: -65.842709 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 4.369 (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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -162.077536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.077536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.076349 (E_RNA) where: Base-Base interactions energy: -103.334 where: short stacking energy: -50.068 Base-Backbone interact. energy: -0.085 local terms energy: -63.422512 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -148.717498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.717498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.891228 (E_RNA) where: Base-Base interactions energy: -88.201 where: short stacking energy: -40.393 Base-Backbone interact. energy: -0.008 local terms energy: -65.682380 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -18.362 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -121.653946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.653946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.050702 (E_RNA) where: Base-Base interactions energy: -81.632 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.914 local terms energy: -47.504463 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -9.796 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -118.870521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.870521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.439611 (E_RNA) where: Base-Base interactions energy: -76.299 where: short stacking energy: -36.139 Base-Backbone interact. energy: -0.227 local terms energy: -53.797178 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -182.597968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.597968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.858854 (E_RNA) where: Base-Base interactions energy: -116.805 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.001 local terms energy: -67.061240 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -175.181024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.181024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.413634 (E_RNA) where: Base-Base interactions energy: -113.587 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.114 local terms energy: -63.976996 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 2.233 (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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -158.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.299345 (E_RNA) where: Base-Base interactions energy: -108.789 where: short stacking energy: -52.417 Base-Backbone interact. energy: -0.003 local terms energy: -55.507806 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -170.337215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.337215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.343593 (E_RNA) where: Base-Base interactions energy: -111.392 where: short stacking energy: -54.997 Base-Backbone interact. energy: -0.327 local terms energy: -64.004087 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -152.540672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.540672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.694852 (E_RNA) where: Base-Base interactions energy: -102.713 where: short stacking energy: -44.587 Base-Backbone interact. energy: -0.219 local terms energy: -53.825027 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -1.606 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 4.154 (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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -162.031237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.031237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.066131 (E_RNA) where: Base-Base interactions energy: -104.910 where: short stacking energy: -55.382 Base-Backbone interact. energy: -0.001 local terms energy: -59.470958 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -147.822027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.822027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.740133 (E_RNA) where: Base-Base interactions energy: -101.179 where: short stacking energy: -46.472 Base-Backbone interact. energy: -0.190 local terms energy: -53.358171 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -6.580 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -156.476028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.476028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.840332 (E_RNA) where: Base-Base interactions energy: -106.023 where: short stacking energy: -57.358 Base-Backbone interact. energy: -0.722 local terms energy: -53.462872 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -7.810 flat angles C4'-P-C4' energy: -6.273 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -152.668873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.668873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.034662 (E_RNA) where: Base-Base interactions energy: -102.278 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.017 local terms energy: -57.257742 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -132.475130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.475130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.988105 (E_RNA) where: Base-Base interactions energy: -91.652 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.187 local terms energy: -47.282317 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -5.734 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -189.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.035776 (E_RNA) where: Base-Base interactions energy: -119.006 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.383 local terms energy: -71.970966 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -171.796756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.796756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.974846 (E_RNA) where: Base-Base interactions energy: -112.333 where: short stacking energy: -52.092 Base-Backbone interact. energy: 2.363 local terms energy: -66.154071 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -169.764672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.764672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.342256 (E_RNA) where: Base-Base interactions energy: -113.345 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.103 local terms energy: -60.894764 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 4.578 (S_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: 409 Temperature: 1.050000 Total energy: -175.093542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.093542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.051112 (E_RNA) where: Base-Base interactions energy: -122.085 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.413 local terms energy: -59.554719 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 6.958 (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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -165.298878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.298878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.772212 (E_RNA) where: Base-Base interactions energy: -102.118 where: short stacking energy: -46.692 Base-Backbone interact. energy: -0.468 local terms energy: -67.000985 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -160.497845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.497845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.508994 (E_RNA) where: Base-Base interactions energy: -105.474 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.004 local terms energy: -57.030970 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -3.254 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -19.727 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -165.597906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.597906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.768378 (E_RNA) where: Base-Base interactions energy: -114.498 where: short stacking energy: -61.652 Base-Backbone interact. energy: -0.000 local terms energy: -52.269658 where: bonds (distance) C4'-P energy: -7.201 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -146.197886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.197886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.144536 (E_RNA) where: Base-Base interactions energy: -93.648 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.030 local terms energy: -59.949676 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -136.327107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.327107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.043445 (E_RNA) where: Base-Base interactions energy: -92.596 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.091 local terms energy: -52.682349 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -131.692488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.692488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.262646 (E_RNA) where: Base-Base interactions energy: -86.200 where: short stacking energy: -34.903 Base-Backbone interact. energy: -0.006 local terms energy: -49.056186 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 3.570 (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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -186.426388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.426388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.837211 (E_RNA) where: Base-Base interactions energy: -119.758 where: short stacking energy: -60.706 Base-Backbone interact. energy: -0.000 local terms energy: -68.550749 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -158.640754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.640754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.403288 (E_RNA) where: Base-Base interactions energy: -108.386 where: short stacking energy: -48.005 Base-Backbone interact. energy: -0.655 local terms energy: -53.361876 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -13.542 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -179.459257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.459257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.519192 (E_RNA) where: Base-Base interactions energy: -114.334 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.000 local terms energy: -66.244000 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -172.549633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.549633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.237735 (E_RNA) where: Base-Base interactions energy: -111.293 where: short stacking energy: -51.773 Base-Backbone interact. energy: -0.633 local terms energy: -62.311769 where: bonds (distance) C4'-P energy: -5.586 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -17.398 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -175.789075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.789075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.626347 (E_RNA) where: Base-Base interactions energy: -112.014 where: short stacking energy: -54.648 Base-Backbone interact. energy: -0.412 local terms energy: -65.439800 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -151.521016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.343494 (E_RNA) where: Base-Base interactions energy: -93.060 where: short stacking energy: -38.243 Base-Backbone interact. energy: -0.125 local terms energy: -61.159351 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -9.229 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 2.822 (S_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: 410 Temperature: 1.200000 Total energy: -146.148098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.148098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.486994 (E_RNA) where: Base-Base interactions energy: -90.101 where: short stacking energy: -45.614 Base-Backbone interact. energy: -0.021 local terms energy: -59.377767 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 3.339 (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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -154.004943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.004943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.143709 (E_RNA) where: Base-Base interactions energy: -100.671 where: short stacking energy: -43.225 Base-Backbone interact. energy: -0.002 local terms energy: -57.638650 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -123.433209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.433209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.149295 (E_RNA) where: Base-Base interactions energy: -74.645 where: short stacking energy: -36.270 Base-Backbone interact. energy: -0.390 local terms energy: -54.228549 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -125.376793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.376793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.138019 (E_RNA) where: Base-Base interactions energy: -73.105 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.027 local terms energy: -57.006575 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 4.761 (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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -175.165089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.165089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.247343 (E_RNA) where: Base-Base interactions energy: -110.025 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.000 local terms energy: -68.222262 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 3.082 (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: 411 Temperature: 0.950000 Total energy: -176.767152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.767152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.228758 (E_RNA) where: Base-Base interactions energy: -110.743 where: short stacking energy: -50.864 Base-Backbone interact. energy: -0.001 local terms energy: -67.557532 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -181.887916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.887916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.572593 (E_RNA) where: Base-Base interactions energy: -116.249 where: short stacking energy: -55.738 Base-Backbone interact. energy: -0.005 local terms energy: -67.319021 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 1.685 (S_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: 411 Temperature: 1.050000 Total energy: -176.452666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.452666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.493102 (E_RNA) where: Base-Base interactions energy: -109.149 where: short stacking energy: -51.617 Base-Backbone interact. energy: 0.212 local terms energy: -70.242601 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -165.228323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.228323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.763563 (E_RNA) where: Base-Base interactions energy: -106.581 where: short stacking energy: -52.679 Base-Backbone interact. energy: -0.000 local terms energy: -61.356301 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -140.160833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.160833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.647116 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -33.583 Base-Backbone interact. energy: -0.177 local terms energy: -57.936289 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -136.412057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.412057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.575507 (E_RNA) where: Base-Base interactions energy: -87.176 where: short stacking energy: -41.235 Base-Backbone interact. energy: -0.289 local terms energy: -55.056936 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -153.661217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.661217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.620787 (E_RNA) where: Base-Base interactions energy: -95.681 where: short stacking energy: -45.207 Base-Backbone interact. energy: -0.113 local terms energy: -62.827006 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -131.526819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.526819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.315396 (E_RNA) where: Base-Base interactions energy: -93.239 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.543 local terms energy: -45.591353 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -5.532 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 7.789 (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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -128.960992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.960992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.917372 (E_RNA) where: Base-Base interactions energy: -77.996 where: short stacking energy: -28.827 Base-Backbone interact. energy: -0.315 local terms energy: -56.587397 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -183.834409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.834409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759241 (E_RNA) where: Base-Base interactions energy: -118.218 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.415 local terms energy: -67.637205 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -178.720668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.720668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.761897 (E_RNA) where: Base-Base interactions energy: -115.008 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.294 local terms energy: -64.460311 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 1.041 (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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -177.242628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.242628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.366909 (E_RNA) where: Base-Base interactions energy: -113.734 where: short stacking energy: -61.131 Base-Backbone interact. energy: -0.001 local terms energy: -66.360758 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -166.932245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.932245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.396549 (E_RNA) where: Base-Base interactions energy: -105.223 where: short stacking energy: -50.897 Base-Backbone interact. energy: -0.418 local terms energy: -66.120899 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -159.789601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.789601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.060376 (E_RNA) where: Base-Base interactions energy: -100.326 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.188 local terms energy: -62.637942 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -133.995582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.995582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.320875 (E_RNA) where: Base-Base interactions energy: -98.251 where: short stacking energy: -27.818 Base-Backbone interact. energy: -0.191 local terms energy: -45.878589 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -10.922 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 10.325 (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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -145.496474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.496474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.600836 (E_RNA) where: Base-Base interactions energy: -85.806 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.005 local terms energy: -65.790581 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 6.104 (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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -154.904607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.904607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.103053 (E_RNA) where: Base-Base interactions energy: -106.276 where: short stacking energy: -49.262 Base-Backbone interact. energy: -0.085 local terms energy: -55.412843 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -9.065 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -107.213967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.213967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.104978 (E_RNA) where: Base-Base interactions energy: -68.925 where: short stacking energy: -31.410 Base-Backbone interact. energy: 0.695 local terms energy: -47.515361 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -123.992087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.992087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.913406 (E_RNA) where: Base-Base interactions energy: -77.927 where: short stacking energy: -31.464 Base-Backbone interact. energy: -0.001 local terms energy: -52.985553 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -187.683346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.683346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.467116 (E_RNA) where: Base-Base interactions energy: -121.938 where: short stacking energy: -54.652 Base-Backbone interact. energy: -0.008 local terms energy: -70.521273 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 4.784 (S_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: 413 Temperature: 0.950000 Total energy: -176.285389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.285389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.560078 (E_RNA) where: Base-Base interactions energy: -105.529 where: short stacking energy: -55.997 Base-Backbone interact. energy: -0.016 local terms energy: -74.190211 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -178.952763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.952763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.269166 (E_RNA) where: Base-Base interactions energy: -109.418 where: short stacking energy: -56.507 Base-Backbone interact. energy: -0.000 local terms energy: -70.952824 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -154.868744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.868744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.737424 (E_RNA) where: Base-Base interactions energy: -98.250 where: short stacking energy: -47.500 Base-Backbone interact. energy: -0.212 local terms energy: -60.275104 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 3.869 (S_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: 413 Temperature: 1.100000 Total energy: -164.820702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.820702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.779561 (E_RNA) where: Base-Base interactions energy: -105.336 where: short stacking energy: -48.666 Base-Backbone interact. energy: -0.424 local terms energy: -63.478584 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 3.959 (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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -154.364291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.364291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.770582 (E_RNA) where: Base-Base interactions energy: -108.634 where: short stacking energy: -50.792 Base-Backbone interact. energy: -0.390 local terms energy: -52.255499 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -144.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.952191 (E_RNA) where: Base-Base interactions energy: -88.359 where: short stacking energy: -44.102 Base-Backbone interact. energy: -0.000 local terms energy: -61.592692 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -149.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.386729 (E_RNA) where: Base-Base interactions energy: -103.757 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.002 local terms energy: -50.009340 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -8.906 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -113.052031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.052031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.730633 (E_RNA) where: Base-Base interactions energy: -82.834 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.337 local terms energy: -40.559747 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -3.783 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 10.679 (S_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: 413 Temperature: 1.350000 Total energy: -123.649585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.649585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.320620 (E_RNA) where: Base-Base interactions energy: -84.231 where: short stacking energy: -38.460 Base-Backbone interact. energy: -0.076 local terms energy: -54.678054 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 13.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -181.388608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.388608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.410202 (E_RNA) where: Base-Base interactions energy: -112.146 where: short stacking energy: -57.444 Base-Backbone interact. energy: -0.000 local terms energy: -71.438582 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 2.022 (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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -178.291348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.291348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.469264 (E_RNA) where: Base-Base interactions energy: -111.031 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.001 local terms energy: -71.539820 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -176.224031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.146464 (E_RNA) where: Base-Base interactions energy: -115.306 where: short stacking energy: -48.477 Base-Backbone interact. energy: -0.108 local terms energy: -66.732069 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 5.922 (S_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: 414 Temperature: 1.050000 Total energy: -164.650501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.650501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.413418 (E_RNA) where: Base-Base interactions energy: -110.251 where: short stacking energy: -54.065 Base-Backbone interact. energy: -0.486 local terms energy: -56.163072 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -159.527406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.527406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.055254 (E_RNA) where: Base-Base interactions energy: -101.204 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.721 local terms energy: -65.541412 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -146.651169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.651169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.542520 (E_RNA) where: Base-Base interactions energy: -95.566 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.238 local terms energy: -53.574290 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -150.651596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.651596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.768595 (E_RNA) where: Base-Base interactions energy: -93.602 where: short stacking energy: -38.249 Base-Backbone interact. energy: -0.447 local terms energy: -59.719252 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 3.117 (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: 414 Temperature: 1.250000 Total energy: -124.536764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.536764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.880114 (E_RNA) where: Base-Base interactions energy: -81.296 where: short stacking energy: -30.569 Base-Backbone interact. energy: -0.008 local terms energy: -49.974052 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -112.069021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.069021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.271043 (E_RNA) where: Base-Base interactions energy: -64.724 where: short stacking energy: -30.560 Base-Backbone interact. energy: -0.062 local terms energy: -53.484233 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 6.202 (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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -130.943263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.943263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.069526 (E_RNA) where: Base-Base interactions energy: -86.761 where: short stacking energy: -46.955 Base-Backbone interact. energy: -0.061 local terms energy: -53.314215 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -7.706 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -185.435085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.435085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.683129 (E_RNA) where: Base-Base interactions energy: -118.411 where: short stacking energy: -57.682 Base-Backbone interact. energy: -0.591 local terms energy: -69.524699 where: bonds (distance) C4'-P energy: -8.915 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -178.360539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.360539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.539566 (E_RNA) where: Base-Base interactions energy: -106.589 where: short stacking energy: -53.496 Base-Backbone interact. energy: -0.006 local terms energy: -73.743747 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -168.214258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.214258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.160688 (E_RNA) where: Base-Base interactions energy: -108.986 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.002 local terms energy: -63.801440 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -179.269385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.269385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.564634 (E_RNA) where: Base-Base interactions energy: -113.371 where: short stacking energy: -53.227 Base-Backbone interact. energy: -0.000 local terms energy: -67.193625 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -152.532386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.532386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.095518 (E_RNA) where: Base-Base interactions energy: -99.918 where: short stacking energy: -48.209 Base-Backbone interact. energy: -0.090 local terms energy: -57.300812 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -8.993 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -3.825 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -153.665847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.665847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.710012 (E_RNA) where: Base-Base interactions energy: -93.924 where: short stacking energy: -44.448 Base-Backbone interact. energy: 0.723 local terms energy: -63.508980 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -146.475598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.475598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.134038 (E_RNA) where: Base-Base interactions energy: -98.525 where: short stacking energy: -46.217 Base-Backbone interact. energy: -0.282 local terms energy: -52.588291 where: bonds (distance) C4'-P energy: -4.542 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -129.023819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.023819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.859112 (E_RNA) where: Base-Base interactions energy: -82.280 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.828 local terms energy: -54.272377 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -102.638056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.638056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.750330 (E_RNA) where: Base-Base interactions energy: -65.729 where: short stacking energy: -20.762 Base-Backbone interact. energy: -0.034 local terms energy: -44.280728 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 7.112 (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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -127.358909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.358909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.615542 (E_RNA) where: Base-Base interactions energy: -72.024 where: short stacking energy: -41.931 Base-Backbone interact. energy: -0.000 local terms energy: -59.591351 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -15.245 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -185.026410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.026410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.539505 (E_RNA) where: Base-Base interactions energy: -116.892 where: short stacking energy: -53.739 Base-Backbone interact. energy: -0.000 local terms energy: -69.924848 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -169.312116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.312116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.954908 (E_RNA) where: Base-Base interactions energy: -110.906 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.345 local terms energy: -61.704436 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -14.591 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: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -174.128794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.128794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.341452 (E_RNA) where: Base-Base interactions energy: -104.865 where: short stacking energy: -47.413 Base-Backbone interact. energy: -0.306 local terms energy: -70.171187 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 1.213 (S_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: 416 Temperature: 1.050000 Total energy: -156.240354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.240354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.047951 (E_RNA) where: Base-Base interactions energy: -96.472 where: short stacking energy: -43.546 Base-Backbone interact. energy: 0.622 local terms energy: -66.690199 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -162.502981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.502981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.801113 (E_RNA) where: Base-Base interactions energy: -104.293 where: short stacking energy: -47.431 Base-Backbone interact. energy: -0.641 local terms energy: -62.501202 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -162.311133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.311133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.081519 (E_RNA) where: Base-Base interactions energy: -105.257 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.001 local terms energy: -61.824059 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -17.256 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: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -133.330224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.330224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.928112 (E_RNA) where: Base-Base interactions energy: -83.671 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.056 local terms energy: -54.882255 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -132.298913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.298913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.209686 (E_RNA) where: Base-Base interactions energy: -79.617 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.099 local terms energy: -58.493613 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 5.911 (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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -116.962729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.962729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.967976 (E_RNA) where: Base-Base interactions energy: -83.777 where: short stacking energy: -24.850 Base-Backbone interact. energy: -0.197 local terms energy: -43.993349 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -1.958 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -143.017130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.017130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.250665 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.001 local terms energy: -52.600147 where: bonds (distance) C4'-P energy: -4.343 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -16.625 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -184.906707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.906707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.048592 (E_RNA) where: Base-Base interactions energy: -116.325 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.001 local terms energy: -72.009375 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -186.187391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.187391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.728369 (E_RNA) where: Base-Base interactions energy: -119.105 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.007 local terms energy: -71.616811 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -18.344 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -176.265233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.265233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.472704 (E_RNA) where: Base-Base interactions energy: -113.116 where: short stacking energy: -56.664 Base-Backbone interact. energy: -0.000 local terms energy: -66.680168 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -170.823256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.823256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.915311 (E_RNA) where: Base-Base interactions energy: -102.996 where: short stacking energy: -54.588 Base-Backbone interact. energy: -0.620 local terms energy: -70.340909 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -162.953929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.953929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.219885 (E_RNA) where: Base-Base interactions energy: -98.478 where: short stacking energy: -52.937 Base-Backbone interact. energy: -0.047 local terms energy: -68.820458 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -157.499708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.499708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.928719 (E_RNA) where: Base-Base interactions energy: -100.172 where: short stacking energy: -47.928 Base-Backbone interact. energy: -0.000 local terms energy: -59.882475 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -143.712565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.712565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.818564 (E_RNA) where: Base-Base interactions energy: -86.975 where: short stacking energy: -39.565 Base-Backbone interact. energy: -0.001 local terms energy: -60.895816 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 4.106 (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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -131.218549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.218549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.163104 (E_RNA) where: Base-Base interactions energy: -78.243 where: short stacking energy: -37.344 Base-Backbone interact. energy: 0.561 local terms energy: -59.649302 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -124.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.648144 (E_RNA) where: Base-Base interactions energy: -74.058 where: short stacking energy: -34.677 Base-Backbone interact. energy: -0.007 local terms energy: -56.582824 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -10.866 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -141.735275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.735275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.624647 (E_RNA) where: Base-Base interactions energy: -87.300 where: short stacking energy: -32.597 Base-Backbone interact. energy: -0.266 local terms energy: -57.058708 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 2.889 (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: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -185.898001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.898001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.686557 (E_RNA) where: Base-Base interactions energy: -115.849 where: short stacking energy: -55.696 Base-Backbone interact. energy: -0.000 local terms energy: -70.992013 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -178.339592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.339592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.916800 (E_RNA) where: Base-Base interactions energy: -116.848 where: short stacking energy: -55.762 Base-Backbone interact. energy: -0.323 local terms energy: -62.926667 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -179.308799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.308799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.610763 (E_RNA) where: Base-Base interactions energy: -115.383 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.632 local terms energy: -64.843984 where: bonds (distance) C4'-P energy: -7.752 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 1.302 (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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -171.932609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.932609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.951116 (E_RNA) where: Base-Base interactions energy: -112.108 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.026 local terms energy: -63.500351 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 3.019 (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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -163.434237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.434237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.475556 (E_RNA) where: Base-Base interactions energy: -104.853 where: short stacking energy: -50.213 Base-Backbone interact. energy: -0.622 local terms energy: -64.033050 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -167.956209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.956209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.787853 (E_RNA) where: Base-Base interactions energy: -103.624 where: short stacking energy: -50.084 Base-Backbone interact. energy: -0.613 local terms energy: -68.608469 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -128.743933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.743933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.577053 (E_RNA) where: Base-Base interactions energy: -91.490 where: short stacking energy: -30.763 Base-Backbone interact. energy: -1.186 local terms energy: -46.901130 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -2.597 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -136.902791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.902791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.978685 (E_RNA) where: Base-Base interactions energy: -86.726 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.008 local terms energy: -62.968115 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -125.643219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.643219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.162918 (E_RNA) where: Base-Base interactions energy: -78.147 where: short stacking energy: -35.840 Base-Backbone interact. energy: -0.591 local terms energy: -53.424493 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.879 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -102.019589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.019589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.957646 (E_RNA) where: Base-Base interactions energy: -63.295 where: short stacking energy: -32.499 Base-Backbone interact. energy: -0.001 local terms energy: -53.905671 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 13.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -186.315366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.315366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.484276 (E_RNA) where: Base-Base interactions energy: -118.535 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.279 local terms energy: -68.669668 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -173.859279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.859279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.357093 (E_RNA) where: Base-Base interactions energy: -110.424 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.002 local terms energy: -66.930650 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 3.498 (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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -174.934979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.934979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.074445 (E_RNA) where: Base-Base interactions energy: -113.816 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.324 local terms energy: -62.957384 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -168.786103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.786103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.929222 (E_RNA) where: Base-Base interactions energy: -107.934 where: short stacking energy: -49.757 Base-Backbone interact. energy: -0.004 local terms energy: -63.991811 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -152.656506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.656506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.490917 (E_RNA) where: Base-Base interactions energy: -91.827 where: short stacking energy: -43.981 Base-Backbone interact. energy: -0.000 local terms energy: -63.941081 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -132.423627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.423627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.317846 (E_RNA) where: Base-Base interactions energy: -90.489 where: short stacking energy: -34.348 Base-Backbone interact. energy: -0.196 local terms energy: -53.865079 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -156.937821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.937821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.075169 (E_RNA) where: Base-Base interactions energy: -99.459 where: short stacking energy: -53.450 Base-Backbone interact. energy: -0.757 local terms energy: -60.501689 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -127.902237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.902237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.595031 (E_RNA) where: Base-Base interactions energy: -85.831 where: short stacking energy: -31.669 Base-Backbone interact. energy: -0.090 local terms energy: -48.559171 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: 1.642 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 5.693 (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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -120.333952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.333952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.647039 (E_RNA) where: Base-Base interactions energy: -75.409 where: short stacking energy: -33.753 Base-Backbone interact. energy: -0.917 local terms energy: -54.037063 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 9.313 (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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -130.431173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.431173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.604315 (E_RNA) where: Base-Base interactions energy: -87.230 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.593 local terms energy: -55.781209 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 13.173 (S_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: 420 Temperature: 0.900000 Total energy: -180.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.461064 (E_RNA) where: Base-Base interactions energy: -111.850 where: short stacking energy: -57.389 Base-Backbone interact. energy: -0.404 local terms energy: -69.207244 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 1.221 (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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -180.370762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.370762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.849322 (E_RNA) where: Base-Base interactions energy: -117.345 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.229 local terms energy: -68.649649 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -161.663018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.663018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.503929 (E_RNA) where: Base-Base interactions energy: -102.568 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.004 local terms energy: -63.966133 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -173.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.112764 (E_RNA) where: Base-Base interactions energy: -115.043 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.387 local terms energy: -59.682620 where: bonds (distance) C4'-P energy: -7.466 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 2.010 (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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -137.833148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.833148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.909832 (E_RNA) where: Base-Base interactions energy: -91.119 where: short stacking energy: -41.616 Base-Backbone interact. energy: -0.067 local terms energy: -54.104357 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -143.770326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.770326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.392274 (E_RNA) where: Base-Base interactions energy: -101.625 where: short stacking energy: -42.646 Base-Backbone interact. energy: -0.029 local terms energy: -49.801995 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -137.733760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.733760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.710945 (E_RNA) where: Base-Base interactions energy: -91.844 where: short stacking energy: -30.699 Base-Backbone interact. energy: -0.995 local terms energy: -55.273276 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -148.957340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.957340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.296052 (E_RNA) where: Base-Base interactions energy: -93.229 where: short stacking energy: -45.037 Base-Backbone interact. energy: 1.167 local terms energy: -63.075061 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -104.777689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.777689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.841892 (E_RNA) where: Base-Base interactions energy: -71.926 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.232 local terms energy: -42.684111 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -117.607301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.607301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.154833 (E_RNA) where: Base-Base interactions energy: -82.018 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.114 local terms energy: -48.483131 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -180.329591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.329591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.329988 (E_RNA) where: Base-Base interactions energy: -115.397 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.327 local terms energy: -69.289469 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 4.000 (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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -164.253016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.253016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.486967 (E_RNA) where: Base-Base interactions energy: -107.927 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.217 local terms energy: -58.577551 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -181.595546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.595546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.862375 (E_RNA) where: Base-Base interactions energy: -114.788 where: short stacking energy: -57.562 Base-Backbone interact. energy: -0.000 local terms energy: -68.306291 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -149.058295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.058295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.197630 (E_RNA) where: Base-Base interactions energy: -92.976 where: short stacking energy: -42.522 Base-Backbone interact. energy: -0.155 local terms energy: -63.067070 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -16.572 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: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -163.435313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.581404 (E_RNA) where: Base-Base interactions energy: -103.494 where: short stacking energy: -52.417 Base-Backbone interact. energy: -0.032 local terms energy: -62.308763 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 1.146 (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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -146.018937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.018937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.570184 (E_RNA) where: Base-Base interactions energy: -92.955 where: short stacking energy: -40.064 Base-Backbone interact. energy: -0.389 local terms energy: -60.617106 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -155.367794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.367794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.468040 (E_RNA) where: Base-Base interactions energy: -97.044 where: short stacking energy: -46.986 Base-Backbone interact. energy: -0.001 local terms energy: -63.483152 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -143.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.403329 (E_RNA) where: Base-Base interactions energy: -96.083 where: short stacking energy: -38.003 Base-Backbone interact. energy: 0.556 local terms energy: -51.876779 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -2.255 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -136.996053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.996053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.462320 (E_RNA) where: Base-Base interactions energy: -90.262 where: short stacking energy: -49.392 Base-Backbone interact. energy: -0.097 local terms energy: -56.943267 where: bonds (distance) C4'-P energy: -5.470 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.840 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -121.349901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.349901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.822578 (E_RNA) where: Base-Base interactions energy: -85.557 where: short stacking energy: -35.921 Base-Backbone interact. energy: 0.229 local terms energy: -51.796864 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 14.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -170.164648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.164648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.482056 (E_RNA) where: Base-Base interactions energy: -112.568 where: short stacking energy: -58.661 Base-Backbone interact. energy: -0.086 local terms energy: -63.999170 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -178.943714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.943714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.097164 (E_RNA) where: Base-Base interactions energy: -120.617 where: short stacking energy: -56.310 Base-Backbone interact. energy: -0.535 local terms energy: -61.089425 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 3.153 (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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -175.377613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.377613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.524843 (E_RNA) where: Base-Base interactions energy: -109.071 where: short stacking energy: -51.510 Base-Backbone interact. energy: -0.001 local terms energy: -69.708979 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -178.069431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.069431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.293322 (E_RNA) where: Base-Base interactions energy: -110.533 where: short stacking energy: -56.732 Base-Backbone interact. energy: -0.216 local terms energy: -69.899555 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 2.224 (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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -166.476713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.476713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.575385 (E_RNA) where: Base-Base interactions energy: -110.049 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.209 local terms energy: -61.317403 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -13.223 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: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -144.092805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.092805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.776659 (E_RNA) where: Base-Base interactions energy: -96.751 where: short stacking energy: -42.993 Base-Backbone interact. energy: -0.040 local terms energy: -55.108425 where: bonds (distance) C4'-P energy: -8.080 bonds (distance) P-C4' energy: -9.728 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -153.751424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.751424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.806961 (E_RNA) where: Base-Base interactions energy: -97.321 where: short stacking energy: -48.605 Base-Backbone interact. energy: -0.001 local terms energy: -64.563496 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 8.056 (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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -127.312895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.312895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.161515 (E_RNA) where: Base-Base interactions energy: -88.456 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.001 local terms energy: -47.704188 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -10.636 flat angles C4'-P-C4' energy: -9.973 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -129.509241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.509241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.612140 (E_RNA) where: Base-Base interactions energy: -85.786 where: short stacking energy: -34.981 Base-Backbone interact. energy: -0.024 local terms energy: -50.802187 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -124.033956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.033956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.095243 (E_RNA) where: Base-Base interactions energy: -76.501 where: short stacking energy: -39.525 Base-Backbone interact. energy: -1.064 local terms energy: -50.491077 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -185.360685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.360685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.914026 (E_RNA) where: Base-Base interactions energy: -115.394 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.634 local terms energy: -72.476837 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -182.192892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.192892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.381947 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.003 local terms energy: -69.623447 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 1.189 (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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -177.415188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.415188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.313622 (E_RNA) where: Base-Base interactions energy: -114.846 where: short stacking energy: -52.432 Base-Backbone interact. energy: -0.643 local terms energy: -66.084842 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -179.166467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.166467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.859695 (E_RNA) where: Base-Base interactions energy: -116.082 where: short stacking energy: -57.936 Base-Backbone interact. energy: -0.217 local terms energy: -64.560102 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 1.693 (S_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: 423 Temperature: 1.100000 Total energy: -169.626898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.626898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.618162 (E_RNA) where: Base-Base interactions energy: -104.914 where: short stacking energy: -50.381 Base-Backbone interact. energy: -0.000 local terms energy: -65.704304 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.991 (S_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: 423 Temperature: 1.150000 Total energy: -157.933999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.933999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.364674 (E_RNA) where: Base-Base interactions energy: -101.459 where: short stacking energy: -47.877 Base-Backbone interact. energy: -0.096 local terms energy: -58.810092 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -9.959 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -16.117 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -157.913353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.913353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.109811 (E_RNA) where: Base-Base interactions energy: -101.322 where: short stacking energy: -46.748 Base-Backbone interact. energy: -0.000 local terms energy: -64.788100 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -132.131907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.131907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.036354 (E_RNA) where: Base-Base interactions energy: -87.166 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.236 local terms energy: -54.634585 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 9.904 (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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -130.181081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.181081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.710284 (E_RNA) where: Base-Base interactions energy: -85.373 where: short stacking energy: -38.799 Base-Backbone interact. energy: -0.851 local terms energy: -52.740319 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -129.277803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.277803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.027750 (E_RNA) where: Base-Base interactions energy: -85.874 where: short stacking energy: -36.491 Base-Backbone interact. energy: -0.284 local terms energy: -55.458532 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -185.172850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.172850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.498974 (E_RNA) where: Base-Base interactions energy: -117.201 where: short stacking energy: -55.119 Base-Backbone interact. energy: -0.790 local terms energy: -68.931013 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 1.326 (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: 424 Temperature: 0.950000 Total energy: -190.719994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.719994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.807316 (E_RNA) where: Base-Base interactions energy: -119.709 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.402 local terms energy: -71.695493 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -176.173900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.173900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.318284 (E_RNA) where: Base-Base interactions energy: -117.135 where: short stacking energy: -55.376 Base-Backbone interact. energy: -0.000 local terms energy: -62.183183 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 3.144 (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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -167.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.101096 (E_RNA) where: Base-Base interactions energy: -104.143 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.880 local terms energy: -64.554732 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -155.808472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.808472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.252267 (E_RNA) where: Base-Base interactions energy: -92.964 where: short stacking energy: -52.138 Base-Backbone interact. energy: -0.400 local terms energy: -67.712485 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -151.867266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.867266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.757376 (E_RNA) where: Base-Base interactions energy: -97.201 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.315 local terms energy: -57.023428 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -6.692 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 1.890 (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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -148.338131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.338131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.328504 (E_RNA) where: Base-Base interactions energy: -99.414 where: short stacking energy: -41.999 Base-Backbone interact. energy: -0.097 local terms energy: -53.817074 where: bonds (distance) C4'-P energy: -4.490 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 4.990 (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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -123.206084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.206084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.663468 (E_RNA) where: Base-Base interactions energy: -76.177 where: short stacking energy: -33.666 Base-Backbone interact. energy: -0.393 local terms energy: -54.093824 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -11.641 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -133.080107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.080107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.487561 (E_RNA) where: Base-Base interactions energy: -83.167 where: short stacking energy: -38.742 Base-Backbone interact. energy: -0.114 local terms energy: -57.206635 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -14.218 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -116.799513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.799513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.052238 (E_RNA) where: Base-Base interactions energy: -79.450 where: short stacking energy: -25.638 Base-Backbone interact. energy: -0.010 local terms energy: -47.190436 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -1.975 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -183.193898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.193898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.227196 (E_RNA) where: Base-Base interactions energy: -117.754 where: short stacking energy: -59.082 Base-Backbone interact. energy: -0.334 local terms energy: -67.331098 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -181.538127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.538127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.706037 (E_RNA) where: Base-Base interactions energy: -117.164 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.025 local terms energy: -69.517303 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -172.827252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.827252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.113684 (E_RNA) where: Base-Base interactions energy: -111.287 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.017 local terms energy: -66.811094 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -158.896085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.896085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.288864 (E_RNA) where: Base-Base interactions energy: -93.185 where: short stacking energy: -41.658 Base-Backbone interact. energy: -0.631 local terms energy: -66.702407 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -155.920825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.920825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.248397 (E_RNA) where: Base-Base interactions energy: -108.822 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.159 local terms energy: -53.140364 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -9.371 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -157.347657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.347657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.949084 (E_RNA) where: Base-Base interactions energy: -97.268 where: short stacking energy: -37.453 Base-Backbone interact. energy: -0.622 local terms energy: -65.058647 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 5.601 (S_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: 425 Temperature: 1.200000 Total energy: -143.801022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.801022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.368858 (E_RNA) where: Base-Base interactions energy: -82.379 where: short stacking energy: -33.509 Base-Backbone interact. energy: -0.001 local terms energy: -63.989455 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -136.054503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.054503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.902863 (E_RNA) where: Base-Base interactions energy: -81.550 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.171 local terms energy: -56.515736 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -120.894424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.894424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.172968 (E_RNA) where: Base-Base interactions energy: -77.028 where: short stacking energy: -32.306 Base-Backbone interact. energy: 0.326 local terms energy: -53.471176 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -8.259 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -121.772717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.772717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.545740 (E_RNA) where: Base-Base interactions energy: -77.979 where: short stacking energy: -32.137 Base-Backbone interact. energy: -0.001 local terms energy: -58.011133 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -184.563371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.563371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.196367 (E_RNA) where: Base-Base interactions energy: -116.340 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.619 local terms energy: -69.237138 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 1.633 (S_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: 426 Temperature: 0.950000 Total energy: -184.006507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.006507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.542009 (E_RNA) where: Base-Base interactions energy: -115.757 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.015 local terms energy: -69.770654 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 1.536 (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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -167.570536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.570536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.983239 (E_RNA) where: Base-Base interactions energy: -104.907 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.001 local terms energy: -65.878996 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -175.478519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.478519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.183101 (E_RNA) where: Base-Base interactions energy: -110.065 where: short stacking energy: -58.126 Base-Backbone interact. energy: -0.323 local terms energy: -67.795179 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -21.250 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -165.473743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.473743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.961869 (E_RNA) where: Base-Base interactions energy: -105.814 where: short stacking energy: -48.590 Base-Backbone interact. energy: -0.002 local terms energy: -62.107652 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -153.688084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.688084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.259785 (E_RNA) where: Base-Base interactions energy: -100.011 where: short stacking energy: -42.605 Base-Backbone interact. energy: -0.671 local terms energy: -58.711038 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -147.204830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.204830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.689259 (E_RNA) where: Base-Base interactions energy: -104.883 where: short stacking energy: -48.196 Base-Backbone interact. energy: -0.747 local terms energy: -54.058653 where: bonds (distance) C4'-P energy: -6.415 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 12.484 (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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -129.982841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.982841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.612469 (E_RNA) where: Base-Base interactions energy: -87.934 where: short stacking energy: -33.511 Base-Backbone interact. energy: 0.474 local terms energy: -52.268276 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -136.325675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.325675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.842029 (E_RNA) where: Base-Base interactions energy: -86.244 where: short stacking energy: -43.777 Base-Backbone interact. energy: -0.025 local terms energy: -53.158650 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -126.293552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.293552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.479269 (E_RNA) where: Base-Base interactions energy: -81.764 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.130 local terms energy: -50.820461 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -4.714 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -190.513048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.513048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.872265 (E_RNA) where: Base-Base interactions energy: -121.361 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.562 local terms energy: -69.949089 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -179.144097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.144097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.220343 (E_RNA) where: Base-Base interactions energy: -113.680 where: short stacking energy: -54.781 Base-Backbone interact. energy: -0.000 local terms energy: -67.540425 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 2.076 (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: 427 Temperature: 1.000000 Total energy: -158.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.281450 (E_RNA) where: Base-Base interactions energy: -96.963 where: short stacking energy: -46.593 Base-Backbone interact. energy: -0.001 local terms energy: -66.100456 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -178.689365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.689365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.489476 (E_RNA) where: Base-Base interactions energy: -115.182 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.000 local terms energy: -64.307627 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -151.801784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.801784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.521045 (E_RNA) where: Base-Base interactions energy: -98.434 where: short stacking energy: -43.568 Base-Backbone interact. energy: -0.001 local terms energy: -58.527132 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -160.866714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.866714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.564341 (E_RNA) where: Base-Base interactions energy: -100.112 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.217 local terms energy: -64.123947 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -171.751219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.751219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.115693 (E_RNA) where: Base-Base interactions energy: -105.733 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.000 local terms energy: -67.382349 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -143.691813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.691813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.237404 (E_RNA) where: Base-Base interactions energy: -98.607 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.281 local terms energy: -50.197923 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -6.027 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -132.485351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.485351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.373683 (E_RNA) where: Base-Base interactions energy: -85.373 where: short stacking energy: -37.413 Base-Backbone interact. energy: -0.126 local terms energy: -56.627679 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -131.314364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.314364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.321291 (E_RNA) where: Base-Base interactions energy: -80.372 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.228 local terms energy: -55.721100 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -188.679021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.679021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.257677 (E_RNA) where: Base-Base interactions energy: -118.346 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.000 local terms energy: -71.911187 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 1.579 (S_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: 428 Temperature: 0.950000 Total energy: -184.614034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.614034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.144501 (E_RNA) where: Base-Base interactions energy: -120.310 where: short stacking energy: -51.928 Base-Backbone interact. energy: -0.528 local terms energy: -69.307005 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 5.530 (S_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: 428 Temperature: 1.000000 Total energy: -174.373008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.373008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.440415 (E_RNA) where: Base-Base interactions energy: -109.630 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.156 local terms energy: -66.203571 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -166.479494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.479494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.832687 (E_RNA) where: Base-Base interactions energy: -103.229 where: short stacking energy: -57.393 Base-Backbone interact. energy: -0.574 local terms energy: -67.476961 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -167.221697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.221697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.335419 (E_RNA) where: Base-Base interactions energy: -103.448 where: short stacking energy: -55.165 Base-Backbone interact. energy: -0.002 local terms energy: -64.885189 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 1.114 (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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -149.400611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.400611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.743276 (E_RNA) where: Base-Base interactions energy: -98.253 where: short stacking energy: -47.196 Base-Backbone interact. energy: -0.004 local terms energy: -57.485793 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -15.301 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -146.200348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.200348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.368623 (E_RNA) where: Base-Base interactions energy: -93.170 where: short stacking energy: -44.976 Base-Backbone interact. energy: -0.177 local terms energy: -55.267197 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -139.533650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.533650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.869151 (E_RNA) where: Base-Base interactions energy: -84.207 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.339 local terms energy: -59.922213 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -134.935015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.935015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.998895 (E_RNA) where: Base-Base interactions energy: -87.579 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.028 local terms energy: -55.449932 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -10.642 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -96.279277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.279277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.314965 (E_RNA) where: Base-Base interactions energy: -66.956 where: short stacking energy: -22.943 Base-Backbone interact. energy: 1.091 local terms energy: -39.449710 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -9.211 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -1.272 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -182.414200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.414200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.770107 (E_RNA) where: Base-Base interactions energy: -116.495 where: short stacking energy: -58.235 Base-Backbone interact. energy: -0.002 local terms energy: -68.594703 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 2.356 (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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -176.753644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.753644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.601878 (E_RNA) where: Base-Base interactions energy: -111.856 where: short stacking energy: -51.998 Base-Backbone interact. energy: -0.003 local terms energy: -68.743799 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 3.848 (S_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: 429 Temperature: 1.000000 Total energy: -172.127422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.127422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.430350 (E_RNA) where: Base-Base interactions energy: -105.370 where: short stacking energy: -47.894 Base-Backbone interact. energy: -0.000 local terms energy: -70.739081 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -180.948103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.948103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.342875 (E_RNA) where: Base-Base interactions energy: -114.277 where: short stacking energy: -56.850 Base-Backbone interact. energy: -0.413 local terms energy: -69.652711 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -142.969102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.969102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.939077 (E_RNA) where: Base-Base interactions energy: -99.110 where: short stacking energy: -44.360 Base-Backbone interact. energy: 1.203 local terms energy: -58.110331 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -153.351148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.351148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.869090 (E_RNA) where: Base-Base interactions energy: -93.297 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.000 local terms energy: -67.102495 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -159.891707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.891707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.190260 (E_RNA) where: Base-Base interactions energy: -103.334 where: short stacking energy: -52.122 Base-Backbone interact. energy: -0.018 local terms energy: -61.688373 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -9.702 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -155.407847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.407847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.708118 (E_RNA) where: Base-Base interactions energy: -99.201 where: short stacking energy: -49.115 Base-Backbone interact. energy: -0.002 local terms energy: -61.055004 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -118.559563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.559563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.965807 (E_RNA) where: Base-Base interactions energy: -82.604 where: short stacking energy: -45.328 Base-Backbone interact. energy: -0.037 local terms energy: -46.583728 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -2.114 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -106.621985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.621985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334063 (E_RNA) where: Base-Base interactions energy: -71.132 where: short stacking energy: -25.641 Base-Backbone interact. energy: -0.098 local terms energy: -44.456028 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 8.712 (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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -178.980880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.980880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.245024 (E_RNA) where: Base-Base interactions energy: -114.685 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.000 local terms energy: -65.729870 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -183.385111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.385111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.904839 (E_RNA) where: Base-Base interactions energy: -113.089 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.004 local terms energy: -72.181320 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -174.411831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.411831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.324249 (E_RNA) where: Base-Base interactions energy: -124.502 where: short stacking energy: -58.955 Base-Backbone interact. energy: -0.002 local terms energy: -57.790996 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -9.428 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -174.678073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.678073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.826040 (E_RNA) where: Base-Base interactions energy: -111.438 where: short stacking energy: -53.788 Base-Backbone interact. energy: -0.165 local terms energy: -64.402077 where: bonds (distance) C4'-P energy: -6.684 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 1.148 (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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -132.305322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.305322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.363948 (E_RNA) where: Base-Base interactions energy: -85.529 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.564 local terms energy: -58.271175 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -2.906 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 12.059 (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: 430 Temperature: 1.150000 Total energy: -152.323144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.323144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.787871 (E_RNA) where: Base-Base interactions energy: -97.417 where: short stacking energy: -44.272 Base-Backbone interact. energy: -0.043 local terms energy: -58.327725 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -14.874 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -139.768450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.768450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.684529 (E_RNA) where: Base-Base interactions energy: -88.173 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.191 local terms energy: -59.320053 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -130.195931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.195931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.889969 (E_RNA) where: Base-Base interactions energy: -78.039 where: short stacking energy: -37.476 Base-Backbone interact. energy: -0.599 local terms energy: -56.350229 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -146.710832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.710832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.882991 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -47.204 Base-Backbone interact. energy: -0.012 local terms energy: -57.263125 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -119.665037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.665037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.441588 (E_RNA) where: Base-Base interactions energy: -85.516 where: short stacking energy: -37.533 Base-Backbone interact. energy: 0.058 local terms energy: -46.095739 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -1.864 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 11.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -183.728230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.728230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.855775 (E_RNA) where: Base-Base interactions energy: -119.515 where: short stacking energy: -55.400 Base-Backbone interact. energy: -0.001 local terms energy: -65.479535 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -171.257593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.257593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.043647 (E_RNA) where: Base-Base interactions energy: -113.314 where: short stacking energy: -56.075 Base-Backbone interact. energy: -0.559 local terms energy: -60.170605 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -6.162 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 2.786 (S_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: 431 Temperature: 1.000000 Total energy: -174.215933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.215933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.374843 (E_RNA) where: Base-Base interactions energy: -115.176 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.003 local terms energy: -61.188722 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -174.902235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.902235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.186915 (E_RNA) where: Base-Base interactions energy: -110.283 where: short stacking energy: -53.939 Base-Backbone interact. energy: -0.279 local terms energy: -65.624786 where: bonds (distance) C4'-P energy: -7.279 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -142.084913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.084913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.673541 (E_RNA) where: Base-Base interactions energy: -100.113 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.381 local terms energy: -48.855914 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -148.290991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.290991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.138831 (E_RNA) where: Base-Base interactions energy: -95.670 where: short stacking energy: -41.492 Base-Backbone interact. energy: -0.051 local terms energy: -59.417029 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -16.255 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -148.064752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.064752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.221911 (E_RNA) where: Base-Base interactions energy: -91.009 where: short stacking energy: -44.920 Base-Backbone interact. energy: -0.002 local terms energy: -59.211788 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -13.290 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -145.126518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.126518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.296468 (E_RNA) where: Base-Base interactions energy: -93.585 where: short stacking energy: -52.599 Base-Backbone interact. energy: -0.006 local terms energy: -57.105601 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -129.605601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.605601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.992939 (E_RNA) where: Base-Base interactions energy: -86.666 where: short stacking energy: -35.759 Base-Backbone interact. energy: -0.767 local terms energy: -47.790832 where: bonds (distance) C4'-P energy: -7.636 bonds (distance) P-C4' energy: -8.994 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -110.373704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.373704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.872507 (E_RNA) where: Base-Base interactions energy: -75.218 where: short stacking energy: -26.107 Base-Backbone interact. energy: -0.286 local terms energy: -46.721770 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 10.499 (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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -185.140915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.140915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.501047 (E_RNA) where: Base-Base interactions energy: -114.118 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.000 local terms energy: -72.382578 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -176.226679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.226679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.396755 (E_RNA) where: Base-Base interactions energy: -113.029 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.773 local terms energy: -66.609957 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -180.849618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.849618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.599085 (E_RNA) where: Base-Base interactions energy: -115.911 where: short stacking energy: -55.194 Base-Backbone interact. energy: -0.086 local terms energy: -66.602449 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -175.508094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.508094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.351580 (E_RNA) where: Base-Base interactions energy: -110.951 where: short stacking energy: -52.528 Base-Backbone interact. energy: -0.002 local terms energy: -65.398874 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -8.910 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -18.248 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -163.022301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.022301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.639995 (E_RNA) where: Base-Base interactions energy: -96.564 where: short stacking energy: -48.361 Base-Backbone interact. energy: -0.148 local terms energy: -69.977024 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -133.997760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.997760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.240908 (E_RNA) where: Base-Base interactions energy: -87.508 where: short stacking energy: -31.053 Base-Backbone interact. energy: -0.788 local terms energy: -54.945680 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 9.243 (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: 432 Temperature: 1.200000 Total energy: -140.813413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.813413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.880945 (E_RNA) where: Base-Base interactions energy: -82.176 where: short stacking energy: -43.198 Base-Backbone interact. energy: -0.035 local terms energy: -62.669922 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -135.513002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.513002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.619195 (E_RNA) where: Base-Base interactions energy: -103.651 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.069 local terms energy: -40.898470 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -8.297 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -0.514 tors. eta vs tors. theta energy: -8.452 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -120.217090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.217090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.521936 (E_RNA) where: Base-Base interactions energy: -83.717 where: short stacking energy: -34.829 Base-Backbone interact. energy: -0.534 local terms energy: -44.376215 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -8.881 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -109.803548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.803548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.094637 (E_RNA) where: Base-Base interactions energy: -73.399 where: short stacking energy: -33.033 Base-Backbone interact. energy: -0.218 local terms energy: -41.478136 where: bonds (distance) C4'-P energy: -6.936 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -10.597 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: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -186.511101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.511101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.758888 (E_RNA) where: Base-Base interactions energy: -119.132 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.000 local terms energy: -68.703171 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -182.209476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.209476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.305851 (E_RNA) where: Base-Base interactions energy: -112.319 where: short stacking energy: -59.288 Base-Backbone interact. energy: -0.879 local terms energy: -71.108020 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 2.096 (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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -176.138050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.138050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.769365 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.000 local terms energy: -68.137974 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 1.631 (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: 433 Temperature: 1.050000 Total energy: -171.010417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.010417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.778536 (E_RNA) where: Base-Base interactions energy: -117.638 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.001 local terms energy: -56.224432 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -10.550 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -167.693731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.693731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.572621 (E_RNA) where: Base-Base interactions energy: -113.127 where: short stacking energy: -52.545 Base-Backbone interact. energy: -0.001 local terms energy: -59.445080 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 4.879 (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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -153.319564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.319564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.904755 (E_RNA) where: Base-Base interactions energy: -102.151 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.243 local terms energy: -53.080875 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -136.013061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.013061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.757209 (E_RNA) where: Base-Base interactions energy: -88.010 where: short stacking energy: -32.414 Base-Backbone interact. energy: -0.567 local terms energy: -58.180105 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 10.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -135.609831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.609831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.110206 (E_RNA) where: Base-Base interactions energy: -82.682 where: short stacking energy: -34.683 Base-Backbone interact. energy: -0.024 local terms energy: -57.404204 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 4.500 (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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -149.886609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.886609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.150486 (E_RNA) where: Base-Base interactions energy: -97.413 where: short stacking energy: -43.974 Base-Backbone interact. energy: -0.315 local terms energy: -59.268208 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -118.609951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.609951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.906697 (E_RNA) where: Base-Base interactions energy: -69.766 where: short stacking energy: -25.626 Base-Backbone interact. energy: -0.255 local terms energy: -55.886334 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -11.141 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -186.475680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.475680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.991607 (E_RNA) where: Base-Base interactions energy: -115.479 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.000 local terms energy: -73.512390 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 2.516 (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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -184.889414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.889414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.153520 (E_RNA) where: Base-Base interactions energy: -118.653 where: short stacking energy: -63.941 Base-Backbone interact. energy: -0.000 local terms energy: -68.500625 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 2.264 (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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -174.502705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.502705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.014145 (E_RNA) where: Base-Base interactions energy: -109.292 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.007 local terms energy: -66.715573 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 1.511 (S_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: 434 Temperature: 1.050000 Total energy: -173.567261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.567261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.930442 (E_RNA) where: Base-Base interactions energy: -111.091 where: short stacking energy: -58.572 Base-Backbone interact. energy: -0.200 local terms energy: -64.639277 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 2.363 (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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -159.409871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.409871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.823794 (E_RNA) where: Base-Base interactions energy: -105.019 where: short stacking energy: -46.735 Base-Backbone interact. energy: -0.000 local terms energy: -58.008588 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 1.414 (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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -153.938604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.938604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.559227 (E_RNA) where: Base-Base interactions energy: -96.391 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.064 local terms energy: -64.464136 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -135.710904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.710904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.866519 (E_RNA) where: Base-Base interactions energy: -87.626 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.145 local terms energy: -54.074495 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -151.930443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.930443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.331798 (E_RNA) where: Base-Base interactions energy: -98.736 where: short stacking energy: -46.804 Base-Backbone interact. energy: -0.085 local terms energy: -56.510963 where: bonds (distance) C4'-P energy: -3.835 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -126.305706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.305706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.945500 (E_RNA) where: Base-Base interactions energy: -79.534 where: short stacking energy: -40.215 Base-Backbone interact. energy: -0.014 local terms energy: -55.712973 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -121.349051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.349051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.756023 (E_RNA) where: Base-Base interactions energy: -84.219 where: short stacking energy: -42.122 Base-Backbone interact. energy: -0.031 local terms energy: -40.883190 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: 2.194 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -180.573439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.573439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.843649 (E_RNA) where: Base-Base interactions energy: -110.576 where: short stacking energy: -56.249 Base-Backbone interact. energy: -0.005 local terms energy: -71.262910 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 1.270 (S_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: 0.950000 Total energy: -177.049076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.049076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.857295 (E_RNA) where: Base-Base interactions energy: -112.191 where: short stacking energy: -53.170 Base-Backbone interact. energy: -0.062 local terms energy: -67.472933 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 1.808 (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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -176.373291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.373291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.568575 (E_RNA) where: Base-Base interactions energy: -107.171 where: short stacking energy: -52.018 Base-Backbone interact. energy: -0.057 local terms energy: -72.341171 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 3.195 (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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -175.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.282702 (E_RNA) where: Base-Base interactions energy: -112.040 where: short stacking energy: -54.742 Base-Backbone interact. energy: -0.000 local terms energy: -65.243062 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 1.633 (S_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: 435 Temperature: 1.100000 Total energy: -151.254868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.254868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.864757 (E_RNA) where: Base-Base interactions energy: -96.204 where: short stacking energy: -47.122 Base-Backbone interact. energy: -0.036 local terms energy: -57.624826 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -16.221 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -143.535131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.535131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.825918 (E_RNA) where: Base-Base interactions energy: -96.229 where: short stacking energy: -42.138 Base-Backbone interact. energy: -0.457 local terms energy: -52.622538 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -144.396117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.396117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.833657 (E_RNA) where: Base-Base interactions energy: -93.210 where: short stacking energy: -40.065 Base-Backbone interact. energy: -0.368 local terms energy: -55.699108 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -129.344480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.344480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.683493 (E_RNA) where: Base-Base interactions energy: -94.568 where: short stacking energy: -37.465 Base-Backbone interact. energy: -0.045 local terms energy: -45.071169 where: bonds (distance) C4'-P energy: -4.389 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -130.979582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.979582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.726145 (E_RNA) where: Base-Base interactions energy: -89.990 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.127 local terms energy: -50.466400 where: bonds (distance) C4'-P energy: -8.861 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -125.175382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.175382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.247318 (E_RNA) where: Base-Base interactions energy: -79.133 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.085 local terms energy: -52.142609 where: bonds (distance) C4'-P energy: -4.902 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -194.620586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.620586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.096414 (E_RNA) where: Base-Base interactions energy: -122.713 where: short stacking energy: -62.798 Base-Backbone interact. energy: -0.000 local terms energy: -73.648821 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 1.476 (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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -182.166090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.166090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.043971 (E_RNA) where: Base-Base interactions energy: -110.063 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.284 local terms energy: -73.696918 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 1.878 (S_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: 436 Temperature: 1.000000 Total energy: -179.326577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.326577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.722514 (E_RNA) where: Base-Base interactions energy: -112.586 where: short stacking energy: -63.040 Base-Backbone interact. energy: -0.000 local terms energy: -68.136772 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -167.846387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.846387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.969420 (E_RNA) where: Base-Base interactions energy: -112.125 where: short stacking energy: -53.458 Base-Backbone interact. energy: -0.000 local terms energy: -57.844250 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 2.123 (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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -169.837347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.837347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.323529 (E_RNA) where: Base-Base interactions energy: -108.889 where: short stacking energy: -53.399 Base-Backbone interact. energy: -0.000 local terms energy: -64.672184 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -162.384728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.384728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.353140 (E_RNA) where: Base-Base interactions energy: -100.649 where: short stacking energy: -46.849 Base-Backbone interact. energy: -0.019 local terms energy: -63.710997 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 1.968 (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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -127.715084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.715084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.064148 (E_RNA) where: Base-Base interactions energy: -85.439 where: short stacking energy: -32.636 Base-Backbone interact. energy: 0.270 local terms energy: -55.905689 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 13.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -149.772561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.772561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.491005 (E_RNA) where: Base-Base interactions energy: -102.535 where: short stacking energy: -44.921 Base-Backbone interact. energy: -1.940 local terms energy: -51.002617 where: bonds (distance) C4'-P energy: -1.161 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -115.683655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.683655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.591180 (E_RNA) where: Base-Base interactions energy: -87.128 where: short stacking energy: -27.917 Base-Backbone interact. energy: -0.121 local terms energy: -39.772036 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -9.396 flat angles C4'-P-C4' energy: -9.576 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 10.908 (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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -102.370555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.370555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.205178 (E_RNA) where: Base-Base interactions energy: -66.803 where: short stacking energy: -23.418 Base-Backbone interact. energy: -0.133 local terms energy: -45.269345 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -6.821 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -7.274 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -186.182747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.182747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.790806 (E_RNA) where: Base-Base interactions energy: -115.728 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.500 local terms energy: -72.102308 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -177.056969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.056969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.783944 (E_RNA) where: Base-Base interactions energy: -110.938 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.000 local terms energy: -70.850633 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -180.237993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.237993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.608007 (E_RNA) where: Base-Base interactions energy: -124.218 where: short stacking energy: -58.776 Base-Backbone interact. energy: -0.004 local terms energy: -61.503001 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -174.351443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.351443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.705011 (E_RNA) where: Base-Base interactions energy: -114.174 where: short stacking energy: -54.994 Base-Backbone interact. energy: -0.041 local terms energy: -61.605259 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 1.354 (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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -167.124177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.124177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.594194 (E_RNA) where: Base-Base interactions energy: -103.129 where: short stacking energy: -47.053 Base-Backbone interact. energy: -1.100 local terms energy: -66.777904 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 3.470 (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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -144.482586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.482586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.757782 (E_RNA) where: Base-Base interactions energy: -99.407 where: short stacking energy: -44.308 Base-Backbone interact. energy: -0.196 local terms energy: -50.450614 where: bonds (distance) C4'-P energy: -7.971 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -159.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.598099 (E_RNA) where: Base-Base interactions energy: -103.639 where: short stacking energy: -49.352 Base-Backbone interact. energy: -0.001 local terms energy: -63.191815 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -122.185837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.185837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.271076 (E_RNA) where: Base-Base interactions energy: -82.858 where: short stacking energy: -24.214 Base-Backbone interact. energy: -0.024 local terms energy: -48.388994 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -8.371 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -128.029500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.029500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.813798 (E_RNA) where: Base-Base interactions energy: -85.515 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.059 local terms energy: -52.954211 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -100.628827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.628827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.550965 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -22.228 Base-Backbone interact. energy: 2.210 local terms energy: -44.479390 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 9.922 (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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -178.598621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.598621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.581125 (E_RNA) where: Base-Base interactions energy: -114.598 where: short stacking energy: -60.154 Base-Backbone interact. energy: -0.703 local terms energy: -66.279195 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 2.983 (S_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: 438 Temperature: 0.950000 Total energy: -180.379005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.379005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.723203 (E_RNA) where: Base-Base interactions energy: -112.659 where: short stacking energy: -60.871 Base-Backbone interact. energy: -0.603 local terms energy: -70.555440 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -173.403745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.403745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.061662 (E_RNA) where: Base-Base interactions energy: -108.641 where: short stacking energy: -53.944 Base-Backbone interact. energy: -0.003 local terms energy: -66.417448 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -175.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.521227 (E_RNA) where: Base-Base interactions energy: -109.488 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.101 local terms energy: -66.932314 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -16.766 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -166.165518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.165518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.699215 (E_RNA) where: Base-Base interactions energy: -101.043 where: short stacking energy: -53.970 Base-Backbone interact. energy: -0.630 local terms energy: -68.340459 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 3.534 (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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -152.251932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.251932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.873388 (E_RNA) where: Base-Base interactions energy: -100.100 where: short stacking energy: -45.225 Base-Backbone interact. energy: -0.001 local terms energy: -54.963440 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -142.298151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.298151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.378570 (E_RNA) where: Base-Base interactions energy: -95.012 where: short stacking energy: -51.296 Base-Backbone interact. energy: -0.716 local terms energy: -59.700467 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -135.965699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.965699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.981911 (E_RNA) where: Base-Base interactions energy: -90.892 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.023 local terms energy: -52.489607 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -5.494 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -115.785927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.785927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.347531 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -34.104 Base-Backbone interact. energy: 0.693 local terms energy: -46.705053 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -122.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.773836 (E_RNA) where: Base-Base interactions energy: -87.312 where: short stacking energy: -31.569 Base-Backbone interact. energy: -0.380 local terms energy: -45.283125 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -6.612 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 9.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -183.865648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.865648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.613760 (E_RNA) where: Base-Base interactions energy: -117.611 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.607 local terms energy: -67.395150 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 1.748 (S_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: 439 Temperature: 0.950000 Total energy: -176.986688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.986688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.123369 (E_RNA) where: Base-Base interactions energy: -119.208 where: short stacking energy: -54.220 Base-Backbone interact. energy: -0.412 local terms energy: -62.503379 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -176.924365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.924365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.138429 (E_RNA) where: Base-Base interactions energy: -113.655 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.001 local terms energy: -64.482915 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 1.214 (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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -173.011197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.011197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.219985 (E_RNA) where: Base-Base interactions energy: -108.009 where: short stacking energy: -55.739 Base-Backbone interact. energy: -0.000 local terms energy: -67.210711 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 2.209 (S_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: 439 Temperature: 1.100000 Total energy: -168.420539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.420539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.018221 (E_RNA) where: Base-Base interactions energy: -112.453 where: short stacking energy: -57.872 Base-Backbone interact. energy: -0.000 local terms energy: -57.565173 where: bonds (distance) C4'-P energy: -7.001 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 1.598 (S_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: 439 Temperature: 1.150000 Total energy: -155.861611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.861611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.498914 (E_RNA) where: Base-Base interactions energy: -103.820 where: short stacking energy: -48.868 Base-Backbone interact. energy: -0.435 local terms energy: -55.244314 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 3.637 (S_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: 439 Temperature: 1.200000 Total energy: -142.724848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.724848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.794154 (E_RNA) where: Base-Base interactions energy: -99.385 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.043 local terms energy: -50.365733 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 7.069 (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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -131.257197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.257197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.608062 (E_RNA) where: Base-Base interactions energy: -88.940 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.002 local terms energy: -51.833299 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -8.912 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -132.399954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.399954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.405787 (E_RNA) where: Base-Base interactions energy: -86.255 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.746 local terms energy: -53.965785 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -109.646507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.646507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.525320 (E_RNA) where: Base-Base interactions energy: -89.399 where: short stacking energy: -29.777 Base-Backbone interact. energy: -0.493 local terms energy: -37.633285 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 17.879 (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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -185.470732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.470732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.520300 (E_RNA) where: Base-Base interactions energy: -116.420 where: short stacking energy: -54.050 Base-Backbone interact. energy: -0.004 local terms energy: -73.669732 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -179.007721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.007721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.028273 (E_RNA) where: Base-Base interactions energy: -118.420 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.581 local terms energy: -65.027388 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 5.021 (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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -172.483784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.483784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.085605 (E_RNA) where: Base-Base interactions energy: -111.303 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.299 local terms energy: -63.405145 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -146.308257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.308257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.994711 (E_RNA) where: Base-Base interactions energy: -88.922 where: short stacking energy: -36.990 Base-Backbone interact. energy: -0.276 local terms energy: -60.796923 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 3.686 (S_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: 440 Temperature: 1.100000 Total energy: -176.061374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.061374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.760343 (E_RNA) where: Base-Base interactions energy: -110.411 where: short stacking energy: -53.782 Base-Backbone interact. energy: -0.279 local terms energy: -67.555187 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -167.978346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.978346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.048084 (E_RNA) where: Base-Base interactions energy: -107.010 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.000 local terms energy: -63.310919 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -7.577 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -148.507189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.507189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.709687 (E_RNA) where: Base-Base interactions energy: -93.586 where: short stacking energy: -48.038 Base-Backbone interact. energy: -0.530 local terms energy: -61.086584 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -132.971004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.971004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.979290 (E_RNA) where: Base-Base interactions energy: -84.002 where: short stacking energy: -37.251 Base-Backbone interact. energy: -0.138 local terms energy: -53.566886 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -123.444705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.444705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.424313 (E_RNA) where: Base-Base interactions energy: -78.305 where: short stacking energy: -37.697 Base-Backbone interact. energy: -0.066 local terms energy: -52.053507 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -114.386396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.386396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.038262 (E_RNA) where: Base-Base interactions energy: -80.681 where: short stacking energy: -41.106 Base-Backbone interact. energy: -0.063 local terms energy: -45.639772 where: bonds (distance) C4'-P energy: -5.826 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -2.557 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -182.750535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.750535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.724070 (E_RNA) where: Base-Base interactions energy: -119.946 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.292 local terms energy: -63.604777 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -182.919932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.919932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.149519 (E_RNA) where: Base-Base interactions energy: -113.141 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.417 local terms energy: -70.591205 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 1.230 (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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -184.636613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.636613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.218195 (E_RNA) where: Base-Base interactions energy: -114.225 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.000 local terms energy: -72.620607 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -168.747854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.747854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.881702 (E_RNA) where: Base-Base interactions energy: -111.245 where: short stacking energy: -53.261 Base-Backbone interact. energy: -0.570 local terms energy: -59.856708 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -159.771531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.771531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.523348 (E_RNA) where: Base-Base interactions energy: -108.543 where: short stacking energy: -44.147 Base-Backbone interact. energy: -1.402 local terms energy: -55.943152 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 5.752 (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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -169.916340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.916340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.613635 (E_RNA) where: Base-Base interactions energy: -112.431 where: short stacking energy: -53.462 Base-Backbone interact. energy: -0.273 local terms energy: -60.909954 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 3.697 (S_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: 441 Temperature: 1.200000 Total energy: -157.765840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.765840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.878810 (E_RNA) where: Base-Base interactions energy: -102.106 where: short stacking energy: -47.758 Base-Backbone interact. energy: -0.216 local terms energy: -61.809939 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -146.433690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.433690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.835975 (E_RNA) where: Base-Base interactions energy: -101.495 where: short stacking energy: -34.818 Base-Backbone interact. energy: -0.191 local terms energy: -51.915141 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -136.733768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.733768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.251165 (E_RNA) where: Base-Base interactions energy: -84.373 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.017 local terms energy: -56.861009 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -11.493 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -144.372599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.372599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.384425 (E_RNA) where: Base-Base interactions energy: -93.656 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.000 local terms energy: -53.860365 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -0.747 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 3.012 (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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -179.610933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.610933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.677481 (E_RNA) where: Base-Base interactions energy: -118.637 where: short stacking energy: -46.927 Base-Backbone interact. energy: -0.002 local terms energy: -66.407933 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -181.123140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.123140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.247282 (E_RNA) where: Base-Base interactions energy: -116.826 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.002 local terms energy: -66.232165 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 1.124 (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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -178.335488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.335488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.501658 (E_RNA) where: Base-Base interactions energy: -110.478 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.000 local terms energy: -71.521296 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 2.166 (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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -171.099678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.099678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.300434 (E_RNA) where: Base-Base interactions energy: -116.486 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.000 local terms energy: -57.909983 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -164.081552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.081552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.201230 (E_RNA) where: Base-Base interactions energy: -102.187 where: short stacking energy: -43.444 Base-Backbone interact. energy: -0.000 local terms energy: -64.047908 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -157.182688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.182688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.639546 (E_RNA) where: Base-Base interactions energy: -91.907 where: short stacking energy: -48.654 Base-Backbone interact. energy: -0.446 local terms energy: -66.286062 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -19.106 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -143.504055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.504055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.260763 (E_RNA) where: Base-Base interactions energy: -94.883 where: short stacking energy: -48.172 Base-Backbone interact. energy: 0.221 local terms energy: -56.912870 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -10.696 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -132.899015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.899015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.996880 (E_RNA) where: Base-Base interactions energy: -78.499 where: short stacking energy: -36.999 Base-Backbone interact. energy: -0.206 local terms energy: -60.374818 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -135.387863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.387863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.724952 (E_RNA) where: Base-Base interactions energy: -87.482 where: short stacking energy: -42.989 Base-Backbone interact. energy: -0.476 local terms energy: -53.766787 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -119.797457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.797457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.425189 (E_RNA) where: Base-Base interactions energy: -77.253 where: short stacking energy: -31.274 Base-Backbone interact. energy: -0.122 local terms energy: -49.455056 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -173.871932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.871932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.649467 (E_RNA) where: Base-Base interactions energy: -103.254 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.000 local terms energy: -73.395202 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 2.778 (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: 443 Temperature: 0.950000 Total energy: -176.226748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.226748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.832844 (E_RNA) where: Base-Base interactions energy: -116.359 where: short stacking energy: -54.476 Base-Backbone interact. energy: 0.714 local terms energy: -62.258306 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -8.678 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -181.973605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.973605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.874379 (E_RNA) where: Base-Base interactions energy: -108.763 where: short stacking energy: -51.878 Base-Backbone interact. energy: -0.001 local terms energy: -75.120516 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 1.901 (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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -160.376119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.376119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.678689 (E_RNA) where: Base-Base interactions energy: -100.707 where: short stacking energy: -53.683 Base-Backbone interact. energy: -0.010 local terms energy: -68.580282 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -163.130806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.130806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.301900 (E_RNA) where: Base-Base interactions energy: -105.116 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.414 local terms energy: -62.371148 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -144.383466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.383466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.232685 (E_RNA) where: Base-Base interactions energy: -98.297 where: short stacking energy: -41.159 Base-Backbone interact. energy: 0.832 local terms energy: -52.609911 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -6.146 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -156.140879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.140879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.824626 (E_RNA) where: Base-Base interactions energy: -94.970 where: short stacking energy: -45.821 Base-Backbone interact. energy: -0.609 local terms energy: -63.245300 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -17.168 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -120.926237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.926237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.440396 (E_RNA) where: Base-Base interactions energy: -72.403 where: short stacking energy: -34.206 Base-Backbone interact. energy: -0.019 local terms energy: -54.018620 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -130.845721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.845721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.113193 (E_RNA) where: Base-Base interactions energy: -89.845 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.007 local terms energy: -46.377623 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -4.799 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -13.538 Dist. restrs. and SS energy: 4.267 (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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -113.486782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.486782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.514498 (E_RNA) where: Base-Base interactions energy: -71.783 where: short stacking energy: -36.153 Base-Backbone interact. energy: -0.700 local terms energy: -51.914035 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -181.576565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.576565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.752757 (E_RNA) where: Base-Base interactions energy: -114.369 where: short stacking energy: -55.293 Base-Backbone interact. energy: -0.000 local terms energy: -73.881924 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -183.070420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.070420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.128609 (E_RNA) where: Base-Base interactions energy: -119.747 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.011 local terms energy: -65.619526 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -174.049531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.049531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.201173 (E_RNA) where: Base-Base interactions energy: -107.846 where: short stacking energy: -55.775 Base-Backbone interact. energy: -0.016 local terms energy: -68.339254 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -161.705324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.705324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.492700 (E_RNA) where: Base-Base interactions energy: -102.067 where: short stacking energy: -53.679 Base-Backbone interact. energy: -0.000 local terms energy: -62.598115 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -10.068 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -154.422254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.422254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.850505 (E_RNA) where: Base-Base interactions energy: -99.335 where: short stacking energy: -43.407 Base-Backbone interact. energy: -0.079 local terms energy: -62.183521 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -153.019128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.019128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.536588 (E_RNA) where: Base-Base interactions energy: -90.158 where: short stacking energy: -48.868 Base-Backbone interact. energy: -0.000 local terms energy: -67.230701 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -157.871955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.871955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.047929 (E_RNA) where: Base-Base interactions energy: -102.449 where: short stacking energy: -48.017 Base-Backbone interact. energy: -0.165 local terms energy: -59.434354 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 4.176 (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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -141.423265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.423265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.228384 (E_RNA) where: Base-Base interactions energy: -88.536 where: short stacking energy: -49.790 Base-Backbone interact. energy: -0.019 local terms energy: -56.673371 where: bonds (distance) C4'-P energy: -8.481 bonds (distance) P-C4' energy: -9.494 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 3.805 (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: 444 Temperature: 1.300000 Total energy: -128.384331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.384331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.098321 (E_RNA) where: Base-Base interactions energy: -88.033 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.004 local terms energy: -44.129675 where: bonds (distance) C4'-P energy: 4.500 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -133.548902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.548902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.163418 (E_RNA) where: Base-Base interactions energy: -82.429 where: short stacking energy: -40.641 Base-Backbone interact. energy: -0.005 local terms energy: -54.729597 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -173.006449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.006449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.037803 (E_RNA) where: Base-Base interactions energy: -110.120 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.844 local terms energy: -65.073588 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -17.400 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: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -184.907439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.907439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.140076 (E_RNA) where: Base-Base interactions energy: -116.986 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.002 local terms energy: -70.151934 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 2.233 (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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -182.163048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.163048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.942582 (E_RNA) where: Base-Base interactions energy: -119.037 where: short stacking energy: -59.130 Base-Backbone interact. energy: -0.001 local terms energy: -65.805847 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -157.923192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.923192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.751139 (E_RNA) where: Base-Base interactions energy: -103.693 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.013 local terms energy: -57.233169 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -9.819 flat angles C4'-P-C4' energy: -10.022 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 2.828 (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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -161.694342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.694342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.823288 (E_RNA) where: Base-Base interactions energy: -104.125 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.001 local terms energy: -62.681976 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -150.109495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.109495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.970694 (E_RNA) where: Base-Base interactions energy: -102.754 where: short stacking energy: -49.150 Base-Backbone interact. energy: -0.108 local terms energy: -53.108202 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 5.861 (S_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: 1.200000 Total energy: -148.178149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.178149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.456991 (E_RNA) where: Base-Base interactions energy: -95.013 where: short stacking energy: -44.221 Base-Backbone interact. energy: -0.009 local terms energy: -56.648489 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -6.063 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 3.279 (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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -133.971302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.971302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.693766 (E_RNA) where: Base-Base interactions energy: -86.570 where: short stacking energy: -32.935 Base-Backbone interact. energy: 1.861 local terms energy: -58.984351 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -13.743 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -133.128997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.128997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.514384 (E_RNA) where: Base-Base interactions energy: -79.481 where: short stacking energy: -34.540 Base-Backbone interact. energy: 0.938 local terms energy: -62.077076 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -116.608544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.608544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.600879 (E_RNA) where: Base-Base interactions energy: -75.954 where: short stacking energy: -33.028 Base-Backbone interact. energy: -0.082 local terms energy: -49.617359 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -10.998 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -175.099601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.099601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.371658 (E_RNA) where: Base-Base interactions energy: -110.685 where: short stacking energy: -56.955 Base-Backbone interact. energy: -0.029 local terms energy: -69.657841 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -177.190302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.190302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.014609 (E_RNA) where: Base-Base interactions energy: -113.337 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.000 local terms energy: -65.677023 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -173.158292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.158292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.812930 (E_RNA) where: Base-Base interactions energy: -105.266 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.000 local terms energy: -69.546192 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -19.446 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -166.562384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.562384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.063814 (E_RNA) where: Base-Base interactions energy: -113.420 where: short stacking energy: -53.190 Base-Backbone interact. energy: -0.718 local terms energy: -59.925876 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -6.993 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 7.501 (S_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: 1.100000 Total energy: -168.787801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.787801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.434451 (E_RNA) where: Base-Base interactions energy: -104.688 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.000 local terms energy: -66.746433 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 2.647 (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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -159.547391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.547391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.589284 (E_RNA) where: Base-Base interactions energy: -102.195 where: short stacking energy: -48.875 Base-Backbone interact. energy: -0.000 local terms energy: -62.596671 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -6.174 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -141.611547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.611547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.853025 (E_RNA) where: Base-Base interactions energy: -84.520 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.134 local terms energy: -61.260576 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -152.347537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.347537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.461514 (E_RNA) where: Base-Base interactions energy: -97.384 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.022 local terms energy: -60.923208 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -9.872 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -142.131489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.131489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.958711 (E_RNA) where: Base-Base interactions energy: -93.668 where: short stacking energy: -43.628 Base-Backbone interact. energy: -1.516 local terms energy: -52.551792 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -121.073287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.073287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.076337 (E_RNA) where: Base-Base interactions energy: -78.154 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.746 local terms energy: -45.176522 where: bonds (distance) C4'-P energy: -4.013 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 3.003 (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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -188.470580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.470580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.820557 (E_RNA) where: Base-Base interactions energy: -121.599 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.399 local terms energy: -67.822357 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 1.350 (S_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: 0.950000 Total energy: -188.826137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.826137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.012100 (E_RNA) where: Base-Base interactions energy: -119.598 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.001 local terms energy: -71.244341 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -170.446305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.446305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.358956 (E_RNA) where: Base-Base interactions energy: -107.471 where: short stacking energy: -48.120 Base-Backbone interact. energy: -0.002 local terms energy: -65.053399 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -164.905837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.905837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.125612 (E_RNA) where: Base-Base interactions energy: -111.431 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.006 local terms energy: -58.688713 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -8.474 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 5.220 (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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -174.237949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.237949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.319207 (E_RNA) where: Base-Base interactions energy: -104.528 where: short stacking energy: -56.848 Base-Backbone interact. energy: -0.000 local terms energy: -73.349410 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -163.442501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.442501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.742935 (E_RNA) where: Base-Base interactions energy: -100.854 where: short stacking energy: -48.367 Base-Backbone interact. energy: -0.049 local terms energy: -65.187993 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 2.300 (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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -155.295093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.295093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.108164 (E_RNA) where: Base-Base interactions energy: -97.928 where: short stacking energy: -43.147 Base-Backbone interact. energy: -0.039 local terms energy: -61.140996 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 3.813 (S_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: 447 Temperature: 1.250000 Total energy: -136.350714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.350714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.634577 (E_RNA) where: Base-Base interactions energy: -91.948 where: short stacking energy: -36.591 Base-Backbone interact. energy: -0.571 local terms energy: -53.193259 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -139.313229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.313229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.159182 (E_RNA) where: Base-Base interactions energy: -90.319 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.869 local terms energy: -56.251087 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 7.846 (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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -118.922045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.922045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.138399 (E_RNA) where: Base-Base interactions energy: -83.508 where: short stacking energy: -35.743 Base-Backbone interact. energy: -0.055 local terms energy: -47.610698 where: bonds (distance) C4'-P energy: -6.133 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -190.915735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.915735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.417741 (E_RNA) where: Base-Base interactions energy: -124.286 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.630 local terms energy: -67.771806 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -185.839946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.839946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.978960 (E_RNA) where: Base-Base interactions energy: -117.172 where: short stacking energy: -59.632 Base-Backbone interact. energy: -0.411 local terms energy: -71.130766 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -170.208527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.080677 (E_RNA) where: Base-Base interactions energy: -104.900 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.019 local terms energy: -70.253696 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 4.872 (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: 1.050000 Total energy: -176.484118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.484118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.752124 (E_RNA) where: Base-Base interactions energy: -111.698 where: short stacking energy: -52.322 Base-Backbone interact. energy: -0.432 local terms energy: -65.789245 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -172.039879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.039879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.660181 (E_RNA) where: Base-Base interactions energy: -109.307 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.024 local terms energy: -64.520434 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -148.081652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.081652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.635231 (E_RNA) where: Base-Base interactions energy: -91.877 where: short stacking energy: -43.734 Base-Backbone interact. energy: -1.707 local terms energy: -60.827796 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -158.949137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.949137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.262989 (E_RNA) where: Base-Base interactions energy: -102.354 where: short stacking energy: -49.685 Base-Backbone interact. energy: -0.000 local terms energy: -59.834307 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -8.482 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -116.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.247408 (E_RNA) where: Base-Base interactions energy: -68.550 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.014 local terms energy: -53.683151 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -12.194 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: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -125.558393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.558393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.698340 (E_RNA) where: Base-Base interactions energy: -73.928 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.057 local terms energy: -58.712796 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -116.577748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.577748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.007647 (E_RNA) where: Base-Base interactions energy: -83.483 where: short stacking energy: -32.802 Base-Backbone interact. energy: -0.114 local terms energy: -44.750586 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -175.176470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.176470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.117822 (E_RNA) where: Base-Base interactions energy: -114.006 where: short stacking energy: -51.492 Base-Backbone interact. energy: -0.612 local terms energy: -64.707816 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -181.489188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.489188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.841492 (E_RNA) where: Base-Base interactions energy: -109.580 where: short stacking energy: -57.639 Base-Backbone interact. energy: -0.041 local terms energy: -74.435740 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -179.838505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.838505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.173496 (E_RNA) where: Base-Base interactions energy: -112.246 where: short stacking energy: -52.447 Base-Backbone interact. energy: -0.710 local terms energy: -70.291649 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -166.712307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.712307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.942960 (E_RNA) where: Base-Base interactions energy: -106.314 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.358 local terms energy: -64.012497 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 3.231 (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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -162.758193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.758193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.199540 (E_RNA) where: Base-Base interactions energy: -103.592 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.132 local terms energy: -60.980364 where: bonds (distance) C4'-P energy: -9.300 bonds (distance) P-C4' energy: -8.954 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -157.436279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.436279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.536488 (E_RNA) where: Base-Base interactions energy: -106.530 where: short stacking energy: -52.199 Base-Backbone interact. energy: -0.078 local terms energy: -57.928483 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -5.153 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -17.674 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -159.297685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.297685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.773416 (E_RNA) where: Base-Base interactions energy: -97.887 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.391 local terms energy: -63.680997 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 2.476 (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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -143.980204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.980204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.327302 (E_RNA) where: Base-Base interactions energy: -93.565 where: short stacking energy: -41.494 Base-Backbone interact. energy: -0.056 local terms energy: -56.728145 where: bonds (distance) C4'-P energy: -6.482 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -116.748308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.896673 (E_RNA) where: Base-Base interactions energy: -75.556 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.170 local terms energy: -52.089359 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 10.148 (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: 449 Temperature: 1.350000 Total energy: -121.017328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.017328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.197670 (E_RNA) where: Base-Base interactions energy: -74.825 where: short stacking energy: -29.295 Base-Backbone interact. energy: -0.075 local terms energy: -51.504312 where: bonds (distance) C4'-P energy: -4.374 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -179.670751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.670751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.323910 (E_RNA) where: Base-Base interactions energy: -114.315 where: short stacking energy: -60.267 Base-Backbone interact. energy: -0.000 local terms energy: -69.242981 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -171.616079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.616079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.978249 (E_RNA) where: Base-Base interactions energy: -109.288 where: short stacking energy: -53.298 Base-Backbone interact. energy: -0.000 local terms energy: -63.690160 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -16.186 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -175.835572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.835572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.981696 (E_RNA) where: Base-Base interactions energy: -113.366 where: short stacking energy: -62.808 Base-Backbone interact. energy: -0.002 local terms energy: -64.941094 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -175.277770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.277770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.771115 (E_RNA) where: Base-Base interactions energy: -109.967 where: short stacking energy: -56.371 Base-Backbone interact. energy: -0.002 local terms energy: -67.802725 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 2.493 (S_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: 450 Temperature: 1.100000 Total energy: -157.204625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.204625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.485147 (E_RNA) where: Base-Base interactions energy: -100.995 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.014 local terms energy: -62.475645 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -158.244485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.244485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.584898 (E_RNA) where: Base-Base interactions energy: -94.976 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.019 local terms energy: -68.955353 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -160.117351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.117351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.502730 (E_RNA) where: Base-Base interactions energy: -102.231 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.001 local terms energy: -59.518566 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -149.691504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.691504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.570595 (E_RNA) where: Base-Base interactions energy: -92.827 where: short stacking energy: -43.881 Base-Backbone interact. energy: -0.001 local terms energy: -61.660836 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -134.507841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.507841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.933380 (E_RNA) where: Base-Base interactions energy: -90.827 where: short stacking energy: -38.344 Base-Backbone interact. energy: -0.016 local terms energy: -49.158738 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -117.062908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.062908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.070114 (E_RNA) where: Base-Base interactions energy: -74.290 where: short stacking energy: -24.174 Base-Backbone interact. energy: -0.159 local terms energy: -50.963466 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -174.861788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.861788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.234583 (E_RNA) where: Base-Base interactions energy: -111.531 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.026 local terms energy: -69.999173 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -182.545077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.545077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.948369 (E_RNA) where: Base-Base interactions energy: -112.382 where: short stacking energy: -58.986 Base-Backbone interact. energy: -0.088 local terms energy: -71.852686 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -169.787914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.787914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.766547 (E_RNA) where: Base-Base interactions energy: -110.788 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.083 local terms energy: -60.895860 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 1.979 (S_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: 451 Temperature: 1.050000 Total energy: -169.258149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.258149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.012273 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.020 local terms energy: -62.451146 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -161.574902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.574902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.259317 (E_RNA) where: Base-Base interactions energy: -102.818 where: short stacking energy: -43.002 Base-Backbone interact. energy: -0.022 local terms energy: -62.532339 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 3.684 (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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -158.120602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.120602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.020725 (E_RNA) where: Base-Base interactions energy: -104.715 where: short stacking energy: -47.320 Base-Backbone interact. energy: -0.004 local terms energy: -61.072319 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -147.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.249062 (E_RNA) where: Base-Base interactions energy: -94.568 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.002 local terms energy: -57.278302 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -9.508 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -122.954193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.954193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.874921 (E_RNA) where: Base-Base interactions energy: -72.650 where: short stacking energy: -32.085 Base-Backbone interact. energy: -0.876 local terms energy: -54.729469 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -160.109106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.109106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.372585 (E_RNA) where: Base-Base interactions energy: -107.977 where: short stacking energy: -52.782 Base-Backbone interact. energy: -0.041 local terms energy: -56.042193 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -126.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.647620 (E_RNA) where: Base-Base interactions energy: -86.107 where: short stacking energy: -46.829 Base-Backbone interact. energy: -0.882 local terms energy: -50.659171 where: bonds (distance) C4'-P energy: -6.112 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 11.601 (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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -181.773843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.773843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.770851 (E_RNA) where: Base-Base interactions energy: -116.491 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.000 local terms energy: -66.464270 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -164.395605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.395605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.800519 (E_RNA) where: Base-Base interactions energy: -105.656 where: short stacking energy: -46.934 Base-Backbone interact. energy: -0.001 local terms energy: -63.605205 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -179.976815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.976815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.790945 (E_RNA) where: Base-Base interactions energy: -111.311 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.451 local terms energy: -70.029258 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -19.372 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -158.120142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.120142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.349412 (E_RNA) where: Base-Base interactions energy: -102.173 where: short stacking energy: -45.730 Base-Backbone interact. energy: -0.005 local terms energy: -60.015254 where: bonds (distance) C4'-P energy: -8.781 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -149.965457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.965457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.852501 (E_RNA) where: Base-Base interactions energy: -98.456 where: short stacking energy: -44.511 Base-Backbone interact. energy: -0.187 local terms energy: -56.209207 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -10.550 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -12.545 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -155.582915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.582915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.020931 (E_RNA) where: Base-Base interactions energy: -92.301 where: short stacking energy: -48.161 Base-Backbone interact. energy: -0.000 local terms energy: -66.719361 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 3.438 (S_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: 452 Temperature: 1.200000 Total energy: -145.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.534600 (E_RNA) where: Base-Base interactions energy: -91.952 where: short stacking energy: -38.701 Base-Backbone interact. energy: -0.002 local terms energy: -55.581105 where: bonds (distance) C4'-P energy: -6.065 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 2.501 (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: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -140.224583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.224583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.595479 (E_RNA) where: Base-Base interactions energy: -101.239 where: short stacking energy: -52.969 Base-Backbone interact. energy: -0.497 local terms energy: -49.269401 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -7.442 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -136.330872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.330872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.622753 (E_RNA) where: Base-Base interactions energy: -82.858 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.699 local terms energy: -58.065615 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -132.419319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.419319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.720372 (E_RNA) where: Base-Base interactions energy: -82.540 where: short stacking energy: -42.873 Base-Backbone interact. energy: -0.085 local terms energy: -60.096149 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -17.481 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: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -182.819779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.819779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.973898 (E_RNA) where: Base-Base interactions energy: -118.973 where: short stacking energy: -55.644 Base-Backbone interact. energy: -0.591 local terms energy: -64.541456 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 1.154 (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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -183.172187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.172187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.150633 (E_RNA) where: Base-Base interactions energy: -115.458 where: short stacking energy: -61.128 Base-Backbone interact. energy: -0.575 local terms energy: -68.561011 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -161.389718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.389718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.493108 (E_RNA) where: Base-Base interactions energy: -100.201 where: short stacking energy: -46.395 Base-Backbone interact. energy: -0.630 local terms energy: -64.662400 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -174.625359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.625359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.534487 (E_RNA) where: Base-Base interactions energy: -113.257 where: short stacking energy: -50.733 Base-Backbone interact. energy: -0.582 local terms energy: -63.991839 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -175.601912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.601912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.494233 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -53.643 Base-Backbone interact. energy: -0.001 local terms energy: -60.769728 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -143.138490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.138490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.626480 (E_RNA) where: Base-Base interactions energy: -92.577 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.231 local terms energy: -57.155339 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -155.967638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.637916 (E_RNA) where: Base-Base interactions energy: -94.444 where: short stacking energy: -49.174 Base-Backbone interact. energy: -0.001 local terms energy: -64.510185 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -132.196883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.196883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.380634 (E_RNA) where: Base-Base interactions energy: -82.704 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.289 local terms energy: -52.388386 where: bonds (distance) C4'-P energy: -5.880 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 3.184 (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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -140.699176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.699176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.889723 (E_RNA) where: Base-Base interactions energy: -93.173 where: short stacking energy: -43.879 Base-Backbone interact. energy: -0.029 local terms energy: -53.165423 where: bonds (distance) C4'-P energy: -6.185 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -111.488225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.488225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.358119 (E_RNA) where: Base-Base interactions energy: -74.648 where: short stacking energy: -29.567 Base-Backbone interact. energy: -0.096 local terms energy: -52.748653 where: bonds (distance) C4'-P energy: -6.489 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 11.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -183.906537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.906537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.979144 (E_RNA) where: Base-Base interactions energy: -116.316 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.587 local terms energy: -68.076156 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 1.073 (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: 454 Temperature: 0.950000 Total energy: -177.230253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.230253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.468014 (E_RNA) where: Base-Base interactions energy: -112.790 where: short stacking energy: -53.498 Base-Backbone interact. energy: -0.023 local terms energy: -67.398167 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 2.238 (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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -172.699910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.699910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.675545 (E_RNA) where: Base-Base interactions energy: -107.080 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.490 local terms energy: -68.420594 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 2.976 (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: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -162.198204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.198204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.452727 (E_RNA) where: Base-Base interactions energy: -106.178 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.001 local terms energy: -58.437282 where: bonds (distance) C4'-P energy: -5.707 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 2.255 (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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -149.362407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.362407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.453081 (E_RNA) where: Base-Base interactions energy: -89.283 where: short stacking energy: -42.004 Base-Backbone interact. energy: -0.074 local terms energy: -62.096355 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -158.323673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.323673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.867387 (E_RNA) where: Base-Base interactions energy: -99.735 where: short stacking energy: -53.684 Base-Backbone interact. energy: -0.572 local terms energy: -62.251382 where: bonds (distance) C4'-P energy: -7.197 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -135.486977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.486977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.551181 (E_RNA) where: Base-Base interactions energy: -91.138 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.023 local terms energy: -52.946711 where: bonds (distance) C4'-P energy: -7.197 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -163.238186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.238186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.815414 (E_RNA) where: Base-Base interactions energy: -110.127 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.615 local terms energy: -54.073085 where: bonds (distance) C4'-P energy: -8.146 bonds (distance) P-C4' energy: -8.770 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 1.577 (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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -140.331671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.331671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.644886 (E_RNA) where: Base-Base interactions energy: -84.326 where: short stacking energy: -46.087 Base-Backbone interact. energy: -0.007 local terms energy: -60.311631 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 4.313 (S_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: 454 Temperature: 1.350000 Total energy: -103.611545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.611545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.822438 (E_RNA) where: Base-Base interactions energy: -72.367 where: short stacking energy: -28.219 Base-Backbone interact. energy: -0.081 local terms energy: -41.575020 where: bonds (distance) C4'-P energy: -3.329 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -176.181238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.181238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.599008 (E_RNA) where: Base-Base interactions energy: -121.320 where: short stacking energy: -53.696 Base-Backbone interact. energy: -0.041 local terms energy: -62.109778 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -182.317526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.317526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.616075 (E_RNA) where: Base-Base interactions energy: -115.828 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.000 local terms energy: -70.568825 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -179.296604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.130760 (E_RNA) where: Base-Base interactions energy: -111.986 where: short stacking energy: -55.990 Base-Backbone interact. energy: -0.000 local terms energy: -69.662167 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -160.551100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.551100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.664606 (E_RNA) where: Base-Base interactions energy: -97.507 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.000 local terms energy: -65.157313 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -169.574921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.574921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.607294 (E_RNA) where: Base-Base interactions energy: -112.644 where: short stacking energy: -54.718 Base-Backbone interact. energy: -0.000 local terms energy: -58.174396 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 1.032 (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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -164.137893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.137893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.908436 (E_RNA) where: Base-Base interactions energy: -107.509 where: short stacking energy: -53.958 Base-Backbone interact. energy: -0.001 local terms energy: -60.506012 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -150.810128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.810128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.428194 (E_RNA) where: Base-Base interactions energy: -101.493 where: short stacking energy: -54.705 Base-Backbone interact. energy: -0.004 local terms energy: -52.931442 where: bonds (distance) C4'-P energy: -3.407 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 3.618 (S_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: 455 Temperature: 1.250000 Total energy: -144.089456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.089456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.786298 (E_RNA) where: Base-Base interactions energy: -93.593 where: short stacking energy: -42.262 Base-Backbone interact. energy: -0.001 local terms energy: -54.263745 where: bonds (distance) C4'-P energy: -9.649 bonds (distance) P-C4' energy: -7.592 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -129.934382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.934382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.529731 (E_RNA) where: Base-Base interactions energy: -78.189 where: short stacking energy: -39.448 Base-Backbone interact. energy: -0.104 local terms energy: -59.237197 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -106.538873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.538873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.769177 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -26.758 Base-Backbone interact. energy: 0.712 local terms energy: -51.778416 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 12.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -179.719604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.719604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.932985 (E_RNA) where: Base-Base interactions energy: -115.909 where: short stacking energy: -56.322 Base-Backbone interact. energy: -0.786 local terms energy: -65.096440 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -174.466772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.466772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.523058 (E_RNA) where: Base-Base interactions energy: -112.934 where: short stacking energy: -54.886 Base-Backbone interact. energy: -0.417 local terms energy: -67.987572 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -161.946552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.946552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.885412 (E_RNA) where: Base-Base interactions energy: -100.455 where: short stacking energy: -50.736 Base-Backbone interact. energy: -0.218 local terms energy: -65.452744 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -169.192837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.192837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.788701 (E_RNA) where: Base-Base interactions energy: -108.411 where: short stacking energy: -49.606 Base-Backbone interact. energy: -0.102 local terms energy: -66.299907 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -151.385007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.385007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.260998 (E_RNA) where: Base-Base interactions energy: -99.017 where: short stacking energy: -46.489 Base-Backbone interact. energy: -0.003 local terms energy: -59.650397 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -155.056766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.056766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.680687 (E_RNA) where: Base-Base interactions energy: -101.075 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.126 local terms energy: -57.479954 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 3.624 (S_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: 456 Temperature: 1.200000 Total energy: -157.368671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.368671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.785121 (E_RNA) where: Base-Base interactions energy: -104.943 where: short stacking energy: -51.010 Base-Backbone interact. energy: -0.709 local terms energy: -58.702250 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -148.673879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.673879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.300983 (E_RNA) where: Base-Base interactions energy: -87.777 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.000 local terms energy: -63.523089 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 2.627 (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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -123.629281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.629281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.602802 (E_RNA) where: Base-Base interactions energy: -83.146 where: short stacking energy: -30.836 Base-Backbone interact. energy: 0.786 local terms energy: -48.121896 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -126.212708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.212708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.943858 (E_RNA) where: Base-Base interactions energy: -83.610 where: short stacking energy: -32.988 Base-Backbone interact. energy: -0.026 local terms energy: -50.307824 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -8.928 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -181.142779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.142779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.902931 (E_RNA) where: Base-Base interactions energy: -112.982 where: short stacking energy: -57.926 Base-Backbone interact. energy: -0.376 local terms energy: -70.106727 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 1.760 (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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -177.385791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.385791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.417530 (E_RNA) where: Base-Base interactions energy: -112.682 where: short stacking energy: -49.870 Base-Backbone interact. energy: -0.217 local terms energy: -69.519070 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -178.086626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.086626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.343988 (E_RNA) where: Base-Base interactions energy: -115.482 where: short stacking energy: -61.314 Base-Backbone interact. energy: -0.100 local terms energy: -69.762070 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -175.563004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.563004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.323876 (E_RNA) where: Base-Base interactions energy: -110.312 where: short stacking energy: -57.460 Base-Backbone interact. energy: -0.238 local terms energy: -67.773204 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -174.416986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.416986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.512895 (E_RNA) where: Base-Base interactions energy: -113.806 where: short stacking energy: -57.024 Base-Backbone interact. energy: -0.000 local terms energy: -63.213276 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -154.110160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.110160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.157245 (E_RNA) where: Base-Base interactions energy: -106.310 where: short stacking energy: -36.253 Base-Backbone interact. energy: -0.134 local terms energy: -51.713289 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -7.758 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 4.047 (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: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -130.712247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.712247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.237641 (E_RNA) where: Base-Base interactions energy: -82.332 where: short stacking energy: -38.470 Base-Backbone interact. energy: 0.200 local terms energy: -52.106044 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -4.989 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -15.352 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -142.193462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.193462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.011186 (E_RNA) where: Base-Base interactions energy: -92.072 where: short stacking energy: -43.146 Base-Backbone interact. energy: -0.150 local terms energy: -56.066808 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -150.137962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.137962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.087388 (E_RNA) where: Base-Base interactions energy: -87.551 where: short stacking energy: -37.583 Base-Backbone interact. energy: -0.081 local terms energy: -66.454899 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -124.780898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.780898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.527127 (E_RNA) where: Base-Base interactions energy: -84.455 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.358 local terms energy: -52.601142 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -178.832095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.832095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.740311 (E_RNA) where: Base-Base interactions energy: -108.750 where: short stacking energy: -56.778 Base-Backbone interact. energy: -0.017 local terms energy: -73.973013 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 3.908 (S_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: 458 Temperature: 0.950000 Total energy: -178.949721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.949721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.832684 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -56.279 Base-Backbone interact. energy: -0.081 local terms energy: -72.336012 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 1.883 (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: 458 Temperature: 1.000000 Total energy: -176.980259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.980259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.610742 (E_RNA) where: Base-Base interactions energy: -112.620 where: short stacking energy: -46.355 Base-Backbone interact. energy: -1.229 local terms energy: -66.021020 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 2.630 (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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -177.088626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.088626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.350352 (E_RNA) where: Base-Base interactions energy: -117.228 where: short stacking energy: -50.356 Base-Backbone interact. energy: -0.320 local terms energy: -67.802480 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -18.274 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -168.153599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.153599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.602552 (E_RNA) where: Base-Base interactions energy: -107.758 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.574 local terms energy: -64.249451 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -165.558741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.558741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.591774 (E_RNA) where: Base-Base interactions energy: -102.999 where: short stacking energy: -50.763 Base-Backbone interact. energy: -0.008 local terms energy: -65.602601 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -144.095521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.095521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.043389 (E_RNA) where: Base-Base interactions energy: -96.560 where: short stacking energy: -40.682 Base-Backbone interact. energy: -0.256 local terms energy: -49.640850 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -0.553 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 1.948 (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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -158.064912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.064912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.327868 (E_RNA) where: Base-Base interactions energy: -97.302 where: short stacking energy: -49.069 Base-Backbone interact. energy: -0.001 local terms energy: -63.025004 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -19.852 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -124.746224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.746224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.219917 (E_RNA) where: Base-Base interactions energy: -83.016 where: short stacking energy: -35.846 Base-Backbone interact. energy: -0.001 local terms energy: -49.203287 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -7.937 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -13.672 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -125.456165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.456165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.691580 (E_RNA) where: Base-Base interactions energy: -85.451 where: short stacking energy: -41.506 Base-Backbone interact. energy: -0.146 local terms energy: -44.151514 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: 1.393 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -170.783961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.783961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.661784 (E_RNA) where: Base-Base interactions energy: -109.913 where: short stacking energy: -55.656 Base-Backbone interact. energy: -0.065 local terms energy: -66.278044 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -174.913290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.913290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.375168 (E_RNA) where: Base-Base interactions energy: -114.874 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.238 local terms energy: -61.633126 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -173.511624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.511624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.779599 (E_RNA) where: Base-Base interactions energy: -112.383 where: short stacking energy: -59.136 Base-Backbone interact. energy: -0.590 local terms energy: -61.901425 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -168.447149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.447149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.932845 (E_RNA) where: Base-Base interactions energy: -104.057 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.001 local terms energy: -67.209026 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 2.486 (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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -145.076019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.076019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.268372 (E_RNA) where: Base-Base interactions energy: -92.898 where: short stacking energy: -45.751 Base-Backbone interact. energy: -0.508 local terms energy: -59.237962 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -176.181610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.181610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.450995 (E_RNA) where: Base-Base interactions energy: -106.538 where: short stacking energy: -55.977 Base-Backbone interact. energy: -0.000 local terms energy: -72.389119 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -127.541260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.541260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.947263 (E_RNA) where: Base-Base interactions energy: -86.347 where: short stacking energy: -36.156 Base-Backbone interact. energy: -0.092 local terms energy: -50.937399 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -1.884 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -141.738224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.738224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.285546 (E_RNA) where: Base-Base interactions energy: -86.236 where: short stacking energy: -37.957 Base-Backbone interact. energy: -1.686 local terms energy: -59.364101 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -129.647333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.647333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.522132 (E_RNA) where: Base-Base interactions energy: -74.466 where: short stacking energy: -38.638 Base-Backbone interact. energy: -0.002 local terms energy: -63.053403 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -14.724 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -117.262572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.262572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.806586 (E_RNA) where: Base-Base interactions energy: -70.824 where: short stacking energy: -35.997 Base-Backbone interact. energy: -0.059 local terms energy: -52.969598 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -182.294152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.294152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.658467 (E_RNA) where: Base-Base interactions energy: -112.988 where: short stacking energy: -61.272 Base-Backbone interact. energy: -1.180 local terms energy: -70.490689 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 2.364 (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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -179.459607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.459607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.237737 (E_RNA) where: Base-Base interactions energy: -111.074 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.000 local terms energy: -70.687654 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -176.486867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.486867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.153899 (E_RNA) where: Base-Base interactions energy: -113.563 where: short stacking energy: -55.978 Base-Backbone interact. energy: -0.786 local terms energy: -63.805438 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 1.667 (S_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: 460 Temperature: 1.050000 Total energy: -178.211871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.211871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.348422 (E_RNA) where: Base-Base interactions energy: -114.837 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.000 local terms energy: -65.510743 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 2.137 (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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -163.677556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.677556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.482791 (E_RNA) where: Base-Base interactions energy: -110.292 where: short stacking energy: -50.703 Base-Backbone interact. energy: -0.177 local terms energy: -59.022813 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -134.418819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.418819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.024227 (E_RNA) where: Base-Base interactions energy: -92.991 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.205 local terms energy: -52.828231 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 11.605 (S_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: 460 Temperature: 1.200000 Total energy: -137.180630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.180630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.950257 (E_RNA) where: Base-Base interactions energy: -85.337 where: short stacking energy: -43.869 Base-Backbone interact. energy: -0.122 local terms energy: -59.817275 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -133.859536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.859536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.960155 (E_RNA) where: Base-Base interactions energy: -101.823 where: short stacking energy: -45.197 Base-Backbone interact. energy: -0.048 local terms energy: -35.604269 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -4.734 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -0.587 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -129.908152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.908152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.401301 (E_RNA) where: Base-Base interactions energy: -80.440 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.988 local terms energy: -54.761268 where: bonds (distance) C4'-P energy: -5.293 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -131.514100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.514100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.404297 (E_RNA) where: Base-Base interactions energy: -88.924 where: short stacking energy: -42.068 Base-Backbone interact. energy: -0.774 local terms energy: -52.707088 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 10.890 (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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -178.570321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.570321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.934901 (E_RNA) where: Base-Base interactions energy: -109.133 where: short stacking energy: -50.837 Base-Backbone interact. energy: -0.001 local terms energy: -70.800867 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 1.365 (S_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: 461 Temperature: 0.950000 Total energy: -183.299328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.299328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.247833 (E_RNA) where: Base-Base interactions energy: -121.164 where: short stacking energy: -59.517 Base-Backbone interact. energy: -0.000 local terms energy: -63.083971 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -17.764 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -177.304927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.304927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.446519 (E_RNA) where: Base-Base interactions energy: -117.116 where: short stacking energy: -56.913 Base-Backbone interact. energy: -0.000 local terms energy: -62.761195 where: bonds (distance) C4'-P energy: -9.259 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -159.647753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.647753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.957838 (E_RNA) where: Base-Base interactions energy: -105.963 where: short stacking energy: -50.365 Base-Backbone interact. energy: 5.324 local terms energy: -62.318175 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -12.185 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -165.120195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.120195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.933363 (E_RNA) where: Base-Base interactions energy: -111.681 where: short stacking energy: -51.152 Base-Backbone interact. energy: -0.212 local terms energy: -60.039805 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -14.736 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -143.473347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.473347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.026865 (E_RNA) where: Base-Base interactions energy: -89.301 where: short stacking energy: -43.405 Base-Backbone interact. energy: -0.001 local terms energy: -59.717194 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -155.326223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.528944 (E_RNA) where: Base-Base interactions energy: -97.197 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.011 local terms energy: -65.027231 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 5.203 (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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -142.267542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.267542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.290814 (E_RNA) where: Base-Base interactions energy: -90.581 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.006 local terms energy: -57.704584 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -129.201970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.201970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.586428 (E_RNA) where: Base-Base interactions energy: -82.719 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.006 local terms energy: -54.861089 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 8.384 (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: 461 Temperature: 1.350000 Total energy: -126.755058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.755058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.291595 (E_RNA) where: Base-Base interactions energy: -76.870 where: short stacking energy: -36.664 Base-Backbone interact. energy: 0.810 local terms energy: -56.354238 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 5.537 (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: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -181.826978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.826978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.834406 (E_RNA) where: Base-Base interactions energy: -116.528 where: short stacking energy: -58.561 Base-Backbone interact. energy: -0.001 local terms energy: -69.356917 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -185.970518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.970518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.959646 (E_RNA) where: Base-Base interactions energy: -117.306 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.000 local terms energy: -69.653542 where: bonds (distance) C4'-P energy: -9.806 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -20.307 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -172.894191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.894191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.218551 (E_RNA) where: Base-Base interactions energy: -108.170 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.001 local terms energy: -67.047789 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -169.263323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.263323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.553302 (E_RNA) where: Base-Base interactions energy: -107.434 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.000 local terms energy: -66.368622 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -145.678879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.678879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.300626 (E_RNA) where: Base-Base interactions energy: -94.747 where: short stacking energy: -47.929 Base-Backbone interact. energy: -0.002 local terms energy: -57.349331 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -161.892730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.892730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.786277 (E_RNA) where: Base-Base interactions energy: -103.101 where: short stacking energy: -48.267 Base-Backbone interact. energy: -0.007 local terms energy: -65.677813 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -17.061 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -168.339876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.339876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.230386 (E_RNA) where: Base-Base interactions energy: -107.617 where: short stacking energy: -55.270 Base-Backbone interact. energy: -0.001 local terms energy: -65.699172 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -126.218957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.218957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.923275 (E_RNA) where: Base-Base interactions energy: -81.764 where: short stacking energy: -38.207 Base-Backbone interact. energy: -0.125 local terms energy: -54.802996 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -1.810 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 9.704 (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: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -129.671642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.671642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.933348 (E_RNA) where: Base-Base interactions energy: -85.031 where: short stacking energy: -42.864 Base-Backbone interact. energy: -0.264 local terms energy: -49.234167 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -9.053 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -120.735390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.735390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.441721 (E_RNA) where: Base-Base interactions energy: -67.963 where: short stacking energy: -33.210 Base-Backbone interact. energy: -0.790 local terms energy: -59.688315 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 7.706 (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: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -190.088407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.088407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.272538 (E_RNA) where: Base-Base interactions energy: -117.172 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.399 local terms energy: -73.701151 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -182.266673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.266673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.880998 (E_RNA) where: Base-Base interactions energy: -110.639 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.000 local terms energy: -73.413657 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -168.186261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.186261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.662009 (E_RNA) where: Base-Base interactions energy: -101.219 where: short stacking energy: -51.767 Base-Backbone interact. energy: -0.041 local terms energy: -69.719780 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -167.927113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.927113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.489141 (E_RNA) where: Base-Base interactions energy: -113.444 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.160 local terms energy: -59.884531 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 5.562 (S_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: 463 Temperature: 1.100000 Total energy: -153.397390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.397390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.980874 (E_RNA) where: Base-Base interactions energy: -96.389 where: short stacking energy: -48.741 Base-Backbone interact. energy: 0.349 local terms energy: -62.300746 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -155.940514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.940514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.907891 (E_RNA) where: Base-Base interactions energy: -104.053 where: short stacking energy: -39.342 Base-Backbone interact. energy: 2.832 local terms energy: -62.886661 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 7.967 (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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -158.635251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.635251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.377625 (E_RNA) where: Base-Base interactions energy: -97.486 where: short stacking energy: -50.596 Base-Backbone interact. energy: -0.000 local terms energy: -64.773697 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -147.190845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.190845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.332193 (E_RNA) where: Base-Base interactions energy: -105.178 where: short stacking energy: -49.031 Base-Backbone interact. energy: -0.317 local terms energy: -46.245118 where: bonds (distance) C4'-P energy: -5.524 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -137.658442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.658442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.481557 (E_RNA) where: Base-Base interactions energy: -91.112 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.024 local terms energy: -50.902457 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -107.516565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.516565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.813099 (E_RNA) where: Base-Base interactions energy: -60.256 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.032 local terms energy: -57.525834 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -183.554873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.554873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.256435 (E_RNA) where: Base-Base interactions energy: -114.679 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.000 local terms energy: -72.733991 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -176.295443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.295443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.258860 (E_RNA) where: Base-Base interactions energy: -114.499 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.000 local terms energy: -65.902578 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 2.963 (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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -165.745657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.745657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.730964 (E_RNA) where: Base-Base interactions energy: -113.502 where: short stacking energy: -59.740 Base-Backbone interact. energy: -0.004 local terms energy: -53.897180 where: bonds (distance) C4'-P energy: -7.267 bonds (distance) P-C4' energy: -8.975 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -171.198214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.198214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.840995 (E_RNA) where: Base-Base interactions energy: -107.956 where: short stacking energy: -56.046 Base-Backbone interact. energy: -0.007 local terms energy: -64.878130 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 1.643 (S_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: 464 Temperature: 1.100000 Total energy: -138.630408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.630408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.791546 (E_RNA) where: Base-Base interactions energy: -102.529 where: short stacking energy: -39.720 Base-Backbone interact. energy: -0.086 local terms energy: -47.181047 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 11.161 (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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -161.466226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.466226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.674438 (E_RNA) where: Base-Base interactions energy: -95.035 where: short stacking energy: -43.794 Base-Backbone interact. energy: -0.002 local terms energy: -71.070649 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -145.352537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.034545 (E_RNA) where: Base-Base interactions energy: -96.229 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.001 local terms energy: -53.716770 where: bonds (distance) C4'-P energy: -6.630 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -154.590799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.590799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.527419 (E_RNA) where: Base-Base interactions energy: -97.631 where: short stacking energy: -46.463 Base-Backbone interact. energy: -0.000 local terms energy: -60.607574 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -9.770 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -116.943554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.943554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.100799 (E_RNA) where: Base-Base interactions energy: -86.933 where: short stacking energy: -37.780 Base-Backbone interact. energy: 0.991 local terms energy: -47.158912 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 16.157 (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: 464 Temperature: 1.350000 Total energy: -126.198831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.198831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.492398 (E_RNA) where: Base-Base interactions energy: -81.501 where: short stacking energy: -29.883 Base-Backbone interact. energy: -0.087 local terms energy: -49.904483 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -9.229 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -188.964272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.964272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.795342 (E_RNA) where: Base-Base interactions energy: -120.205 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.335 local terms energy: -69.255762 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.551 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -180.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.416888 (E_RNA) where: Base-Base interactions energy: -118.589 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.006 local terms energy: -66.525241 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -168.714840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.714840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.566236 (E_RNA) where: Base-Base interactions energy: -111.055 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.001 local terms energy: -58.550012 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.851 (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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -167.196333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.196333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.448888 (E_RNA) where: Base-Base interactions energy: -107.231 where: short stacking energy: -44.626 Base-Backbone interact. energy: -0.585 local terms energy: -63.078294 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -142.515104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.515104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.119195 (E_RNA) where: Base-Base interactions energy: -87.642 where: short stacking energy: -35.572 Base-Backbone interact. energy: -0.330 local terms energy: -61.273439 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -156.436246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.436246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.404829 (E_RNA) where: Base-Base interactions energy: -102.882 where: short stacking energy: -50.551 Base-Backbone interact. energy: -0.671 local terms energy: -60.846640 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -151.643782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.643782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.715662 (E_RNA) where: Base-Base interactions energy: -101.098 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.140 local terms energy: -57.876981 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -123.368881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.368881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.824981 (E_RNA) where: Base-Base interactions energy: -83.644 where: short stacking energy: -39.535 Base-Backbone interact. energy: -0.679 local terms energy: -50.501898 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -9.738 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 11.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -127.790779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.790779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.095532 (E_RNA) where: Base-Base interactions energy: -83.907 where: short stacking energy: -34.515 Base-Backbone interact. energy: -0.105 local terms energy: -48.406622 where: bonds (distance) C4'-P energy: -5.565 bonds (distance) P-C4' energy: -9.977 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -121.325620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.325620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.207168 (E_RNA) where: Base-Base interactions energy: -74.547 where: short stacking energy: -37.277 Base-Backbone interact. energy: -0.112 local terms energy: -55.778271 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 8.882 (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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -184.534374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.534374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.060515 (E_RNA) where: Base-Base interactions energy: -115.249 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.064 local terms energy: -70.466323 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -181.417646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.417646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.517249 (E_RNA) where: Base-Base interactions energy: -115.006 where: short stacking energy: -53.252 Base-Backbone interact. energy: -0.000 local terms energy: -70.456289 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -178.202830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.202830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.449666 (E_RNA) where: Base-Base interactions energy: -111.847 where: short stacking energy: -53.846 Base-Backbone interact. energy: -0.005 local terms energy: -68.923819 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -151.226620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.226620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.823395 (E_RNA) where: Base-Base interactions energy: -102.539 where: short stacking energy: -44.089 Base-Backbone interact. energy: -0.005 local terms energy: -55.280111 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -157.076577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.076577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.938494 (E_RNA) where: Base-Base interactions energy: -101.324 where: short stacking energy: -49.623 Base-Backbone interact. energy: -0.423 local terms energy: -61.194713 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -7.915 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -139.971927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.971927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.443110 (E_RNA) where: Base-Base interactions energy: -91.676 where: short stacking energy: -41.357 Base-Backbone interact. energy: -0.172 local terms energy: -56.594642 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -145.745758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.745758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.311662 (E_RNA) where: Base-Base interactions energy: -94.639 where: short stacking energy: -39.180 Base-Backbone interact. energy: -0.035 local terms energy: -58.636959 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 7.566 (S_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: 466 Temperature: 1.250000 Total energy: -107.349188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.840164 (E_RNA) where: Base-Base interactions energy: -67.319 where: short stacking energy: -25.103 Base-Backbone interact. energy: -0.941 local terms energy: -53.800228 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -132.049508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.049508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.525310 (E_RNA) where: Base-Base interactions energy: -76.045 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.013 local terms energy: -64.369754 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -112.734619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.734619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.331767 (E_RNA) where: Base-Base interactions energy: -77.357 where: short stacking energy: -32.049 Base-Backbone interact. energy: -0.123 local terms energy: -41.851632 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -183.294628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.294628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.065146 (E_RNA) where: Base-Base interactions energy: -118.158 where: short stacking energy: -53.463 Base-Backbone interact. energy: -0.003 local terms energy: -67.904600 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 2.771 (S_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: 467 Temperature: 0.950000 Total energy: -177.346688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.346688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.182719 (E_RNA) where: Base-Base interactions energy: -112.820 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.224 local terms energy: -67.167468 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 2.836 (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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -176.951941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.951941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.137747 (E_RNA) where: Base-Base interactions energy: -117.318 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.020 local terms energy: -60.800041 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 1.186 (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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -170.677570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.677570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.205138 (E_RNA) where: Base-Base interactions energy: -113.042 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.443 local terms energy: -60.720733 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 3.528 (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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -147.847610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.847610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.078968 (E_RNA) where: Base-Base interactions energy: -84.500 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.019 local terms energy: -68.033962 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -145.596345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.596345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.383910 (E_RNA) where: Base-Base interactions energy: -95.423 where: short stacking energy: -41.543 Base-Backbone interact. energy: -0.079 local terms energy: -59.881851 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -15.422 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -150.040587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.040587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.948103 (E_RNA) where: Base-Base interactions energy: -103.389 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.001 local terms energy: -50.557896 where: bonds (distance) C4'-P energy: -8.945 bonds (distance) P-C4' energy: -9.426 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 3.908 (S_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: 467 Temperature: 1.250000 Total energy: -122.192379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.192379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.091538 (E_RNA) where: Base-Base interactions energy: -84.226 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.001 local terms energy: -44.864766 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -83.610378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.610378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.993459 (E_RNA) where: Base-Base interactions energy: -54.766 where: short stacking energy: -22.647 Base-Backbone interact. energy: -1.289 local terms energy: -41.625321 where: bonds (distance) C4'-P energy: -6.688 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 13.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -123.443504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.443504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.267970 (E_RNA) where: Base-Base interactions energy: -85.268 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.859 local terms energy: -48.141674 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 10.824 (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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -167.300905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.300905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.588309 (E_RNA) where: Base-Base interactions energy: -104.594 where: short stacking energy: -52.330 Base-Backbone interact. energy: -0.645 local terms energy: -69.025067 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -179.851130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.851130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.551288 (E_RNA) where: Base-Base interactions energy: -113.545 where: short stacking energy: -50.119 Base-Backbone interact. energy: -0.006 local terms energy: -68.000408 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 1.700 (S_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: 468 Temperature: 1.000000 Total energy: -171.255723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.255723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.296637 (E_RNA) where: Base-Base interactions energy: -105.207 where: short stacking energy: -50.164 Base-Backbone interact. energy: -0.002 local terms energy: -68.283001 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -162.421635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.421635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.094878 (E_RNA) where: Base-Base interactions energy: -99.939 where: short stacking energy: -47.649 Base-Backbone interact. energy: -0.004 local terms energy: -68.794510 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -141.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.045841 (E_RNA) where: Base-Base interactions energy: -96.102 where: short stacking energy: -39.433 Base-Backbone interact. energy: 0.319 local terms energy: -55.306330 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -147.546272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.546272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.022420 (E_RNA) where: Base-Base interactions energy: -91.001 where: short stacking energy: -48.859 Base-Backbone interact. energy: -0.000 local terms energy: -59.320650 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -139.985920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.985920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.357147 (E_RNA) where: Base-Base interactions energy: -90.227 where: short stacking energy: -44.008 Base-Backbone interact. energy: -0.353 local terms energy: -58.776931 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 9.371 (S_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: 468 Temperature: 1.250000 Total energy: -138.184488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.184488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.272187 (E_RNA) where: Base-Base interactions energy: -104.167 where: short stacking energy: -37.799 Base-Backbone interact. energy: -0.722 local terms energy: -40.758397 where: bonds (distance) C4'-P energy: -0.622 bonds (distance) P-C4' energy: -6.008 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -120.810020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.810020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.067156 (E_RNA) where: Base-Base interactions energy: -95.759 where: short stacking energy: -38.087 Base-Backbone interact. energy: 0.955 local terms energy: -40.817321 where: bonds (distance) C4'-P energy: -6.157 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: 0.322 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 12.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -75.818889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.818889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.577913 (E_RNA) where: Base-Base interactions energy: -47.116 where: short stacking energy: -19.985 Base-Backbone interact. energy: -0.018 local terms energy: -41.370439 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 11.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -177.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160573 (E_RNA) where: Base-Base interactions energy: -116.252 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.212 local terms energy: -67.695906 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -178.727494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.727494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.011324 (E_RNA) where: Base-Base interactions energy: -118.557 where: short stacking energy: -49.129 Base-Backbone interact. energy: -0.839 local terms energy: -64.530800 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -179.441433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.441433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.591998 (E_RNA) where: Base-Base interactions energy: -113.213 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.001 local terms energy: -68.377979 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 2.151 (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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -155.227197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.227197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.321118 (E_RNA) where: Base-Base interactions energy: -95.860 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.017 local terms energy: -63.856562 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 3.094 (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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -159.482135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.482135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.496101 (E_RNA) where: Base-Base interactions energy: -100.229 where: short stacking energy: -34.791 Base-Backbone interact. energy: -0.686 local terms energy: -64.515244 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -149.906238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.906238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.293089 (E_RNA) where: Base-Base interactions energy: -97.908 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.655 local terms energy: -58.833554 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -153.157376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.157376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.892811 (E_RNA) where: Base-Base interactions energy: -103.731 where: short stacking energy: -36.165 Base-Backbone interact. energy: -0.714 local terms energy: -54.428062 where: bonds (distance) C4'-P energy: -6.303 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -126.928201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.928201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.468070 (E_RNA) where: Base-Base interactions energy: -77.645 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.022 local terms energy: -55.800944 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -125.314450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.314450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.069650 (E_RNA) where: Base-Base interactions energy: -82.098 where: short stacking energy: -34.603 Base-Backbone interact. energy: -0.152 local terms energy: -52.607539 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -79.125479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.125479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.244708 (E_RNA) where: Base-Base interactions energy: -49.867 where: short stacking energy: -22.994 Base-Backbone interact. energy: -0.319 local terms energy: -46.992076 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 17.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -177.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.609137 (E_RNA) where: Base-Base interactions energy: -109.141 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.017 local terms energy: -71.729902 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -178.196891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.196891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.616093 (E_RNA) where: Base-Base interactions energy: -113.824 where: short stacking energy: -56.801 Base-Backbone interact. energy: -0.001 local terms energy: -67.051420 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -174.502517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.502517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945384 (E_RNA) where: Base-Base interactions energy: -114.143 where: short stacking energy: -51.916 Base-Backbone interact. energy: -0.000 local terms energy: -62.312527 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -179.600897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.600897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.932383 (E_RNA) where: Base-Base interactions energy: -112.508 where: short stacking energy: -51.188 Base-Backbone interact. energy: -0.001 local terms energy: -69.422107 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -157.916303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.916303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.200424 (E_RNA) where: Base-Base interactions energy: -104.489 where: short stacking energy: -47.481 Base-Backbone interact. energy: -0.048 local terms energy: -57.899185 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -9.235 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -159.385770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.385770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.481638 (E_RNA) where: Base-Base interactions energy: -103.302 where: short stacking energy: -50.174 Base-Backbone interact. energy: -0.000 local terms energy: -58.179634 where: bonds (distance) C4'-P energy: -8.141 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 2.096 (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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -151.967304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.967304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.748457 (E_RNA) where: Base-Base interactions energy: -92.775 where: short stacking energy: -44.913 Base-Backbone interact. energy: -0.001 local terms energy: -63.971940 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 4.781 (S_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: 1.250000 Total energy: -145.357702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.357702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.548977 (E_RNA) where: Base-Base interactions energy: -94.691 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.231 local terms energy: -53.141340 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -131.511236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.511236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.503725 (E_RNA) where: Base-Base interactions energy: -85.959 where: short stacking energy: -42.662 Base-Backbone interact. energy: 0.012 local terms energy: -56.557217 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -75.737925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.737925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.469590 (E_RNA) where: Base-Base interactions energy: -48.887 where: short stacking energy: -22.858 Base-Backbone interact. energy: -0.424 local terms energy: -41.568551 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 14.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -177.905487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.905487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.357405 (E_RNA) where: Base-Base interactions energy: -118.873 where: short stacking energy: -57.576 Base-Backbone interact. energy: -0.004 local terms energy: -62.479830 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -10.718 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -175.125840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.125840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.003491 (E_RNA) where: Base-Base interactions energy: -112.324 where: short stacking energy: -55.077 Base-Backbone interact. energy: -0.015 local terms energy: -64.872263 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -170.966136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.966136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.005450 (E_RNA) where: Base-Base interactions energy: -114.732 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.898 local terms energy: -58.598460 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -172.159081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.159081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.832952 (E_RNA) where: Base-Base interactions energy: -109.194 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.531 local terms energy: -65.108554 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 2.674 (S_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: 1.100000 Total energy: -160.285180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.285180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.006747 (E_RNA) where: Base-Base interactions energy: -100.842 where: short stacking energy: -52.322 Base-Backbone interact. energy: -0.042 local terms energy: -65.123473 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -16.884 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: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -157.001674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.001674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.530941 (E_RNA) where: Base-Base interactions energy: -100.174 where: short stacking energy: -47.646 Base-Backbone interact. energy: -0.000 local terms energy: -59.356970 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -14.461 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: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -163.764306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.312794 (E_RNA) where: Base-Base interactions energy: -105.864 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.001 local terms energy: -59.565058 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -125.017593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.017593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.779364 (E_RNA) where: Base-Base interactions energy: -80.624 where: short stacking energy: -42.664 Base-Backbone interact. energy: -0.023 local terms energy: -48.800825 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -5.205 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -127.015072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.015072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.671503 (E_RNA) where: Base-Base interactions energy: -80.671 where: short stacking energy: -38.759 Base-Backbone interact. energy: -0.663 local terms energy: -50.772209 where: bonds (distance) C4'-P energy: -5.629 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -103.809529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.809529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.633245 (E_RNA) where: Base-Base interactions energy: -62.178 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.022 local terms energy: -50.724330 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -182.851856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.851856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.845780 (E_RNA) where: Base-Base interactions energy: -120.270 where: short stacking energy: -56.729 Base-Backbone interact. energy: -0.216 local terms energy: -64.657813 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 1.994 (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: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -176.509569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.509569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.960090 (E_RNA) where: Base-Base interactions energy: -118.229 where: short stacking energy: -55.360 Base-Backbone interact. energy: -0.304 local terms energy: -63.788652 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: 5.451 (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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -177.673184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.673184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.623737 (E_RNA) where: Base-Base interactions energy: -107.203 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.002 local terms energy: -72.003636 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.951 (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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -174.281810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.281810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.741252 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -57.824 Base-Backbone interact. energy: -0.009 local terms energy: -65.875321 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -153.038107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.038107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.247918 (E_RNA) where: Base-Base interactions energy: -104.676 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.597 local terms energy: -54.974426 where: bonds (distance) C4'-P energy: -6.195 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 7.210 (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: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -171.823003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.823003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.258289 (E_RNA) where: Base-Base interactions energy: -107.825 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.001 local terms energy: -67.605502 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -144.349586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.349586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.238192 (E_RNA) where: Base-Base interactions energy: -90.597 where: short stacking energy: -41.955 Base-Backbone interact. energy: -0.002 local terms energy: -57.017895 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -142.451258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.451258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.238748 (E_RNA) where: Base-Base interactions energy: -91.396 where: short stacking energy: -43.300 Base-Backbone interact. energy: -0.005 local terms energy: -57.543492 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -10.032 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -135.283607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.283607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.494284 (E_RNA) where: Base-Base interactions energy: -88.692 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.007 local terms energy: -52.795298 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -121.182097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.182097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.310317 (E_RNA) where: Base-Base interactions energy: -78.137 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.140 local terms energy: -53.620781 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -174.831978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.831978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.450976 (E_RNA) where: Base-Base interactions energy: -114.048 where: short stacking energy: -50.781 Base-Backbone interact. energy: -0.424 local terms energy: -63.170157 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -182.418510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.418510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.670431 (E_RNA) where: Base-Base interactions energy: -115.238 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.723 local terms energy: -70.653056 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -162.332679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.332679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.715274 (E_RNA) where: Base-Base interactions energy: -101.762 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.050 local terms energy: -63.968320 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 3.383 (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: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -165.290481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.290481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.996326 (E_RNA) where: Base-Base interactions energy: -111.156 where: short stacking energy: -54.818 Base-Backbone interact. energy: -0.002 local terms energy: -56.062363 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -158.615553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.615553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.916182 (E_RNA) where: Base-Base interactions energy: -104.873 where: short stacking energy: -52.567 Base-Backbone interact. energy: -0.006 local terms energy: -60.097942 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -158.702487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.702487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.717426 (E_RNA) where: Base-Base interactions energy: -97.157 where: short stacking energy: -49.610 Base-Backbone interact. energy: -0.084 local terms energy: -63.476177 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -134.188326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.188326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.584670 (E_RNA) where: Base-Base interactions energy: -92.618 where: short stacking energy: -36.806 Base-Backbone interact. energy: -0.638 local terms energy: -47.328155 where: bonds (distance) C4'-P energy: -5.559 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -13.686 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -125.860752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.860752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.748359 (E_RNA) where: Base-Base interactions energy: -79.915 where: short stacking energy: -36.809 Base-Backbone interact. energy: -0.192 local terms energy: -53.641350 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 7.888 (S_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: 473 Temperature: 1.300000 Total energy: -140.803500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.803500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.936245 (E_RNA) where: Base-Base interactions energy: -85.767 where: short stacking energy: -39.400 Base-Backbone interact. energy: -0.073 local terms energy: -60.096381 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 5.133 (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: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -116.506485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.506485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.168403 (E_RNA) where: Base-Base interactions energy: -76.623 where: short stacking energy: -35.945 Base-Backbone interact. energy: -0.004 local terms energy: -49.626304 where: bonds (distance) C4'-P energy: -6.298 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -185.040357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.040357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.339694 (E_RNA) where: Base-Base interactions energy: -120.981 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.000 local terms energy: -65.936108 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -173.964599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.964599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.856234 (E_RNA) where: Base-Base interactions energy: -111.764 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.003 local terms energy: -65.650830 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -169.491124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.491124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043345 (E_RNA) where: Base-Base interactions energy: -110.295 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.000 local terms energy: -61.748389 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 2.552 (S_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: 474 Temperature: 1.050000 Total energy: -173.964741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.964741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.125352 (E_RNA) where: Base-Base interactions energy: -115.621 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.002 local terms energy: -64.598614 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -169.667994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.667994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.705433 (E_RNA) where: Base-Base interactions energy: -106.812 where: short stacking energy: -54.641 Base-Backbone interact. energy: -0.101 local terms energy: -66.475547 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -155.496203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.496203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.299622 (E_RNA) where: Base-Base interactions energy: -104.328 where: short stacking energy: -46.430 Base-Backbone interact. energy: -0.031 local terms energy: -57.150802 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -141.456820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.456820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.171155 (E_RNA) where: Base-Base interactions energy: -95.643 where: short stacking energy: -37.477 Base-Backbone interact. energy: -0.150 local terms energy: -48.378468 where: bonds (distance) C4'-P energy: -6.067 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -6.483 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 2.714 (S_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: 474 Temperature: 1.250000 Total energy: -133.761027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.761027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.080860 (E_RNA) where: Base-Base interactions energy: -92.661 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.002 local terms energy: -44.418145 where: bonds (distance) C4'-P energy: -7.010 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 3.320 (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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -135.433447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.433447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.768417 (E_RNA) where: Base-Base interactions energy: -81.708 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.228 local terms energy: -56.832379 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -141.255487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.255487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.255419 (E_RNA) where: Base-Base interactions energy: -93.865 where: short stacking energy: -39.490 Base-Backbone interact. energy: -0.139 local terms energy: -51.251311 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -9.980 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 4.000 (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: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -182.871507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.871507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.467819 (E_RNA) where: Base-Base interactions energy: -113.696 where: short stacking energy: -55.416 Base-Backbone interact. energy: -0.702 local terms energy: -73.136132 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -180.184384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.184384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.962487 (E_RNA) where: Base-Base interactions energy: -115.903 where: short stacking energy: -54.704 Base-Backbone interact. energy: -0.001 local terms energy: -66.058296 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 1.778 (S_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: 475 Temperature: 1.000000 Total energy: -179.900745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.900745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.196969 (E_RNA) where: Base-Base interactions energy: -107.942 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.383 local terms energy: -72.872870 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -168.196721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.196721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.294038 (E_RNA) where: Base-Base interactions energy: -108.374 where: short stacking energy: -55.172 Base-Backbone interact. energy: -0.001 local terms energy: -61.919237 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 2.097 (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: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -166.169124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.169124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.555518 (E_RNA) where: Base-Base interactions energy: -108.970 where: short stacking energy: -52.435 Base-Backbone interact. energy: -0.192 local terms energy: -61.540076 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -161.985929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.985929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.867709 (E_RNA) where: Base-Base interactions energy: -100.474 where: short stacking energy: -47.261 Base-Backbone interact. energy: -0.001 local terms energy: -65.392711 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 3.882 (S_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: 475 Temperature: 1.200000 Total energy: -131.484332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.484332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.653376 (E_RNA) where: Base-Base interactions energy: -89.452 where: short stacking energy: -27.373 Base-Backbone interact. energy: -0.450 local terms energy: -52.751479 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 11.169 (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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -139.203806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.203806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.906487 (E_RNA) where: Base-Base interactions energy: -89.594 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.013 local terms energy: -54.298771 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 4.703 (S_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: 475 Temperature: 1.300000 Total energy: -110.167783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.167783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.758518 (E_RNA) where: Base-Base interactions energy: -67.053 where: short stacking energy: -26.005 Base-Backbone interact. energy: -0.219 local terms energy: -50.485991 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -5.354 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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -121.378228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.378228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.592205 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.173 local terms energy: -62.262028 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -186.752791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.752791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.354395 (E_RNA) where: Base-Base interactions energy: -115.330 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.306 local terms energy: -72.718235 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 1.602 (S_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: 476 Temperature: 0.950000 Total energy: -179.423222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.423222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.458181 (E_RNA) where: Base-Base interactions energy: -112.239 where: short stacking energy: -57.146 Base-Backbone interact. energy: -0.309 local terms energy: -67.909475 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -176.514792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.514792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.372518 (E_RNA) where: Base-Base interactions energy: -107.612 where: short stacking energy: -57.941 Base-Backbone interact. energy: -0.001 local terms energy: -70.758733 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 1.858 (S_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: 476 Temperature: 1.050000 Total energy: -172.018122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.018122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.785047 (E_RNA) where: Base-Base interactions energy: -106.801 where: short stacking energy: -50.595 Base-Backbone interact. energy: -0.468 local terms energy: -69.081880 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -163.611204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.611204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.576487 (E_RNA) where: Base-Base interactions energy: -100.404 where: short stacking energy: -52.090 Base-Backbone interact. energy: -0.006 local terms energy: -66.166980 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -173.402184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.402184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.359098 (E_RNA) where: Base-Base interactions energy: -113.221 where: short stacking energy: -56.676 Base-Backbone interact. energy: -0.487 local terms energy: -60.651459 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -17.308 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: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -135.421261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.421261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.912062 (E_RNA) where: Base-Base interactions energy: -86.130 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.092 local terms energy: -58.690276 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 9.491 (S_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: 476 Temperature: 1.250000 Total energy: -144.704079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.704079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.354467 (E_RNA) where: Base-Base interactions energy: -95.594 where: short stacking energy: -50.998 Base-Backbone interact. energy: -0.044 local terms energy: -50.716521 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -115.582318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.582318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.588587 (E_RNA) where: Base-Base interactions energy: -73.047 where: short stacking energy: -33.298 Base-Backbone interact. energy: 0.747 local terms energy: -50.097622 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -91.659679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.659679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.164465 (E_RNA) where: Base-Base interactions energy: -58.325 where: short stacking energy: -22.409 Base-Backbone interact. energy: -0.113 local terms energy: -46.917352 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 13.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -187.737069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.737069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.889933 (E_RNA) where: Base-Base interactions energy: -115.605 where: short stacking energy: -60.151 Base-Backbone interact. energy: -0.323 local terms energy: -72.962845 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 1.153 (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: 477 Temperature: 0.950000 Total energy: -178.039827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.039827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.859897 (E_RNA) where: Base-Base interactions energy: -114.348 where: short stacking energy: -60.144 Base-Backbone interact. energy: -0.724 local terms energy: -67.256078 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -154.022265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.022265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.218705 (E_RNA) where: Base-Base interactions energy: -99.198 where: short stacking energy: -45.050 Base-Backbone interact. energy: -0.083 local terms energy: -60.937543 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -171.268245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.268245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.595435 (E_RNA) where: Base-Base interactions energy: -109.577 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.025 local terms energy: -64.477701 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 2.327 (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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -161.844363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.187996 (E_RNA) where: Base-Base interactions energy: -102.847 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.001 local terms energy: -62.551626 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 3.344 (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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -161.965847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.965847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.309118 (E_RNA) where: Base-Base interactions energy: -101.487 where: short stacking energy: -51.541 Base-Backbone interact. energy: -0.398 local terms energy: -68.526812 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -156.916065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.916065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.215463 (E_RNA) where: Base-Base interactions energy: -101.748 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.366 local terms energy: -58.778874 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -151.944667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.944667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.419916 (E_RNA) where: Base-Base interactions energy: -97.029 where: short stacking energy: -45.239 Base-Backbone interact. energy: -0.628 local terms energy: -57.988519 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -105.868834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.868834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.294076 (E_RNA) where: Base-Base interactions energy: -78.340 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.151 local terms energy: -47.983594 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 17.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -82.069103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.069103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.697810 (E_RNA) where: Base-Base interactions energy: -49.859 where: short stacking energy: -22.377 Base-Backbone interact. energy: -0.104 local terms energy: -41.790572 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -178.190833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.190833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.159428 (E_RNA) where: Base-Base interactions energy: -115.802 where: short stacking energy: -59.578 Base-Backbone interact. energy: -0.001 local terms energy: -63.356825 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.969 (S_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: 478 Temperature: 0.950000 Total energy: -179.065791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.065791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.658469 (E_RNA) where: Base-Base interactions energy: -112.801 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.000 local terms energy: -69.369678 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -180.121927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.121927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.224588 (E_RNA) where: Base-Base interactions energy: -114.246 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.650 local terms energy: -71.378291 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -160.473063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.473063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.518153 (E_RNA) where: Base-Base interactions energy: -109.726 where: short stacking energy: -43.213 Base-Backbone interact. energy: -0.074 local terms energy: -57.717829 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -162.952886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.952886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.173991 (E_RNA) where: Base-Base interactions energy: -102.935 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.200 local terms energy: -64.274950 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -152.503921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.503921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.568210 (E_RNA) where: Base-Base interactions energy: -95.976 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.001 local terms energy: -63.860980 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -160.139391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.139391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.157038 (E_RNA) where: Base-Base interactions energy: -100.062 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.011 local terms energy: -63.083783 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -10.636 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -16.681 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: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -140.374509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.374509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.551921 (E_RNA) where: Base-Base interactions energy: -95.602 where: short stacking energy: -39.763 Base-Backbone interact. energy: -0.002 local terms energy: -48.948630 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -6.651 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 4.177 (S_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: 478 Temperature: 1.300000 Total energy: -124.586683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.586683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.160552 (E_RNA) where: Base-Base interactions energy: -78.766 where: short stacking energy: -38.817 Base-Backbone interact. energy: -0.363 local terms energy: -53.031324 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -8.489 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -67.988930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.988930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.364039 (E_RNA) where: Base-Base interactions energy: -31.693 where: short stacking energy: -20.308 Base-Backbone interact. energy: -0.462 local terms energy: -46.208985 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -7.621 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 10.375 (S_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: 479 Temperature: 0.900000 Total energy: -179.711128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.711128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.326513 (E_RNA) where: Base-Base interactions energy: -114.640 where: short stacking energy: -58.549 Base-Backbone interact. energy: -0.634 local terms energy: -66.496841 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -183.037554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.037554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.378765 (E_RNA) where: Base-Base interactions energy: -120.516 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.006 local terms energy: -66.857027 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 4.341 (S_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: 479 Temperature: 1.000000 Total energy: -176.772549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.772549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.441478 (E_RNA) where: Base-Base interactions energy: -110.622 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.608 local terms energy: -67.458124 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -163.525534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.525534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.710888 (E_RNA) where: Base-Base interactions energy: -104.434 where: short stacking energy: -46.385 Base-Backbone interact. energy: -0.009 local terms energy: -62.268415 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -7.872 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 3.185 (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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -151.703886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.703886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.682479 (E_RNA) where: Base-Base interactions energy: -97.194 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.003 local terms energy: -61.485587 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 6.979 (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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -170.001668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.001668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.666356 (E_RNA) where: Base-Base interactions energy: -105.694 where: short stacking energy: -54.535 Base-Backbone interact. energy: -0.933 local terms energy: -65.600472 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -151.243527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.243527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.656470 (E_RNA) where: Base-Base interactions energy: -94.434 where: short stacking energy: -44.644 Base-Backbone interact. energy: 1.172 local terms energy: -61.394500 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -11.382 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -140.259152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.259152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.733245 (E_RNA) where: Base-Base interactions energy: -84.856 where: short stacking energy: -36.429 Base-Backbone interact. energy: -0.005 local terms energy: -60.220078 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -131.362288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.362288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.167141 (E_RNA) where: Base-Base interactions energy: -76.907 where: short stacking energy: -34.931 Base-Backbone interact. energy: -0.034 local terms energy: -60.725413 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 5.805 (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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -69.793596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.793596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.533933 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -19.412 Base-Backbone interact. energy: -0.547 local terms energy: -46.046874 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 12.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -173.298614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.298614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.381477 (E_RNA) where: Base-Base interactions energy: -114.539 where: short stacking energy: -53.116 Base-Backbone interact. energy: -0.004 local terms energy: -62.838464 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -177.153084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.153084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.806023 (E_RNA) where: Base-Base interactions energy: -115.767 where: short stacking energy: -50.897 Base-Backbone interact. energy: 0.206 local terms energy: -64.245727 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 2.653 (S_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: 480 Temperature: 1.000000 Total energy: -180.490344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.490344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.854870 (E_RNA) where: Base-Base interactions energy: -114.527 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.003 local terms energy: -67.324284 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -163.502449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.502449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.339155 (E_RNA) where: Base-Base interactions energy: -100.494 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.003 local terms energy: -64.842614 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 1.837 (S_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: 480 Temperature: 1.100000 Total energy: -174.414281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.414281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.402969 (E_RNA) where: Base-Base interactions energy: -110.480 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.000 local terms energy: -65.964105 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -163.023165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.023165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.568670 (E_RNA) where: Base-Base interactions energy: -105.521 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.000 local terms energy: -59.046983 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -16.949 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: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -151.625324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.625324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.716578 (E_RNA) where: Base-Base interactions energy: -99.875 where: short stacking energy: -38.699 Base-Backbone interact. energy: -0.585 local terms energy: -55.256893 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 4.091 (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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -144.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.179178 (E_RNA) where: Base-Base interactions energy: -94.119 where: short stacking energy: -42.722 Base-Backbone interact. energy: -0.018 local terms energy: -53.857847 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -113.557900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.557900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.850684 (E_RNA) where: Base-Base interactions energy: -75.744 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.070 local terms energy: -43.212044 where: bonds (distance) C4'-P energy: -5.619 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -72.113907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.113907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.449737 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.432 local terms energy: -42.215704 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 18.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -176.244778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.244778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.647857 (E_RNA) where: Base-Base interactions energy: -119.823 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.009 local terms energy: -63.810598 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -165.780421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.780421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.034261 (E_RNA) where: Base-Base interactions energy: -106.203 where: short stacking energy: -48.272 Base-Backbone interact. energy: -1.083 local terms energy: -64.471600 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -174.286083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.286083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.947592 (E_RNA) where: Base-Base interactions energy: -112.558 where: short stacking energy: -52.844 Base-Backbone interact. energy: -0.001 local terms energy: -64.632938 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -168.377918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.377918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.750772 (E_RNA) where: Base-Base interactions energy: -106.933 where: short stacking energy: -59.036 Base-Backbone interact. energy: -0.325 local terms energy: -64.079128 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -166.610727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.610727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.756832 (E_RNA) where: Base-Base interactions energy: -103.601 where: short stacking energy: -52.318 Base-Backbone interact. energy: -0.001 local terms energy: -65.206699 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -155.839094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.839094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.144436 (E_RNA) where: Base-Base interactions energy: -100.121 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.000 local terms energy: -58.022811 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -19.976 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -163.810593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.810593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.837490 (E_RNA) where: Base-Base interactions energy: -105.608 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.305 local terms energy: -62.193133 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 4.027 (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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -135.730939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.730939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.807948 (E_RNA) where: Base-Base interactions energy: -82.648 where: short stacking energy: -40.630 Base-Backbone interact. energy: -0.004 local terms energy: -61.074181 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -119.819737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.819737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.921578 (E_RNA) where: Base-Base interactions energy: -66.493 where: short stacking energy: -30.297 Base-Backbone interact. energy: -0.278 local terms energy: -60.221255 where: bonds (distance) C4'-P energy: -9.584 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -61.933965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.933965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.138271 (E_RNA) where: Base-Base interactions energy: -39.829 where: short stacking energy: -10.384 Base-Backbone interact. energy: -0.517 local terms energy: -36.960570 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -2.064 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 14.204 (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: 482 Temperature: 0.900000 Total energy: -186.421886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.421886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.704529 (E_RNA) where: Base-Base interactions energy: -115.238 where: short stacking energy: -59.480 Base-Backbone interact. energy: -0.630 local terms energy: -72.015612 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -177.425931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.425931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.340868 (E_RNA) where: Base-Base interactions energy: -114.673 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.113 local terms energy: -64.554902 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 1.915 (S_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: 482 Temperature: 1.000000 Total energy: -180.587122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.587122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.848467 (E_RNA) where: Base-Base interactions energy: -117.307 where: short stacking energy: -58.547 Base-Backbone interact. energy: -0.001 local terms energy: -65.889269 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -170.480540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.480540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.888016 (E_RNA) where: Base-Base interactions energy: -111.844 where: short stacking energy: -55.811 Base-Backbone interact. energy: -0.575 local terms energy: -63.926471 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -155.980884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.980884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.148652 (E_RNA) where: Base-Base interactions energy: -96.803 where: short stacking energy: -44.385 Base-Backbone interact. energy: -0.579 local terms energy: -65.061510 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -155.776179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.776179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.481033 (E_RNA) where: Base-Base interactions energy: -94.083 where: short stacking energy: -48.678 Base-Backbone interact. energy: -0.007 local terms energy: -66.399720 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -138.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.923229 (E_RNA) where: Base-Base interactions energy: -88.658 where: short stacking energy: -42.825 Base-Backbone interact. energy: -0.393 local terms energy: -52.871749 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -6.146 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -15.207 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -137.355221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.355221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.160963 (E_RNA) where: Base-Base interactions energy: -82.110 where: short stacking energy: -37.290 Base-Backbone interact. energy: -0.491 local terms energy: -58.560588 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. 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: 1.300000 Total energy: -133.828982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.828982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.269796 (E_RNA) where: Base-Base interactions energy: -83.963 where: short stacking energy: -47.554 Base-Backbone interact. energy: -0.630 local terms energy: -56.397067 where: bonds (distance) C4'-P energy: -8.341 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -68.933111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.933111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.548832 (E_RNA) where: Base-Base interactions energy: -42.420 where: short stacking energy: -18.014 Base-Backbone interact. energy: 1.300 local terms energy: -41.571530 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -6.955 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 13.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -183.394492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.394492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.048726 (E_RNA) where: Base-Base interactions energy: -115.511 where: short stacking energy: -60.190 Base-Backbone interact. energy: -0.000 local terms energy: -69.537313 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -18.450 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -170.394805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.394805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.010369 (E_RNA) where: Base-Base interactions energy: -103.491 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.528 local terms energy: -69.991524 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -17.756 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -168.619912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.619912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.744129 (E_RNA) where: Base-Base interactions energy: -109.621 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.486 local terms energy: -61.636664 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -14.916 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: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -162.579368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.579368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.596383 (E_RNA) where: Base-Base interactions energy: -99.994 where: short stacking energy: -49.701 Base-Backbone interact. energy: -0.114 local terms energy: -67.536882 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -151.490942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.490942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.030260 (E_RNA) where: Base-Base interactions energy: -94.039 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.001 local terms energy: -60.406916 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -143.212147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.212147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.361109 (E_RNA) where: Base-Base interactions energy: -95.606 where: short stacking energy: -49.393 Base-Backbone interact. energy: 0.362 local terms energy: -56.117350 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 8.149 (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: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -135.561919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.561919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.104314 (E_RNA) where: Base-Base interactions energy: -82.215 where: short stacking energy: -40.009 Base-Backbone interact. energy: -0.004 local terms energy: -60.885313 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -9.065 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -137.219609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.219609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.839824 (E_RNA) where: Base-Base interactions energy: -94.057 where: short stacking energy: -35.880 Base-Backbone interact. energy: -0.386 local terms energy: -47.396485 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -5.291 flat angles C4'-P-C4' energy: -5.893 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 4.620 (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: 483 Temperature: 1.300000 Total energy: -116.033671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.033671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.341287 (E_RNA) where: Base-Base interactions energy: -77.587 where: short stacking energy: -31.377 Base-Backbone interact. energy: -0.161 local terms energy: -45.927115 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -8.108 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -75.245967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.245967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.652232 (E_RNA) where: Base-Base interactions energy: -48.298 where: short stacking energy: -16.667 Base-Backbone interact. energy: -1.021 local terms energy: -42.901745 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 16.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -180.705487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.705487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.100811 (E_RNA) where: Base-Base interactions energy: -116.723 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.630 local terms energy: -65.529342 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -185.555984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.555984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.504670 (E_RNA) where: Base-Base interactions energy: -116.866 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.151 local terms energy: -70.253848 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -171.842044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.842044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.643718 (E_RNA) where: Base-Base interactions energy: -113.099 where: short stacking energy: -55.774 Base-Backbone interact. energy: -0.000 local terms energy: -59.544739 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -18.598 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: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -171.535873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.535873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.074357 (E_RNA) where: Base-Base interactions energy: -111.703 where: short stacking energy: -49.905 Base-Backbone interact. energy: -0.003 local terms energy: -63.573646 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -165.067369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.067369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.091262 (E_RNA) where: Base-Base interactions energy: -104.822 where: short stacking energy: -48.394 Base-Backbone interact. energy: -0.000 local terms energy: -61.269386 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -15.907 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -154.181857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.181857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.308250 (E_RNA) where: Base-Base interactions energy: -100.945 where: short stacking energy: -45.930 Base-Backbone interact. energy: 3.366 local terms energy: -60.729072 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 4.126 (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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -151.930404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.930404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.911471 (E_RNA) where: Base-Base interactions energy: -99.091 where: short stacking energy: -47.172 Base-Backbone interact. energy: 0.237 local terms energy: -59.057823 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -15.377 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -134.643874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.643874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.573661 (E_RNA) where: Base-Base interactions energy: -90.386 where: short stacking energy: -39.843 Base-Backbone interact. energy: -0.534 local terms energy: -52.444125 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -6.896 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -138.526077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.526077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.096890 (E_RNA) where: Base-Base interactions energy: -87.952 where: short stacking energy: -45.999 Base-Backbone interact. energy: -0.118 local terms energy: -57.852880 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -74.382712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.382712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.208173 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -18.360 Base-Backbone interact. energy: 0.136 local terms energy: -42.482396 where: bonds (distance) C4'-P energy: -4.697 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -186.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.232397 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.004 local terms energy: -74.091926 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -178.862099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.862099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.415252 (E_RNA) where: Base-Base interactions energy: -113.639 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.222 local terms energy: -68.415988 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -178.552990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.552990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.741895 (E_RNA) where: Base-Base interactions energy: -110.274 where: short stacking energy: -56.733 Base-Backbone interact. energy: -0.003 local terms energy: -70.465042 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 2.189 (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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -162.937360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.937360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.020783 (E_RNA) where: Base-Base interactions energy: -105.868 where: short stacking energy: -54.511 Base-Backbone interact. energy: -0.591 local terms energy: -59.717953 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -164.184164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.184164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.076530 (E_RNA) where: Base-Base interactions energy: -104.107 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.000 local terms energy: -63.037148 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -10.573 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -147.555205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.555205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.751769 (E_RNA) where: Base-Base interactions energy: -100.148 where: short stacking energy: -43.970 Base-Backbone interact. energy: -0.071 local terms energy: -52.838346 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -141.204319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.204319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.705604 (E_RNA) where: Base-Base interactions energy: -85.915 where: short stacking energy: -33.859 Base-Backbone interact. energy: -0.003 local terms energy: -60.787841 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -3.139 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -128.129096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.129096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.285347 (E_RNA) where: Base-Base interactions energy: -78.624 where: short stacking energy: -37.112 Base-Backbone interact. energy: -0.178 local terms energy: -57.483706 where: bonds (distance) C4'-P energy: -4.826 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -118.466247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.466247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.431641 (E_RNA) where: Base-Base interactions energy: -85.986 where: short stacking energy: -32.770 Base-Backbone interact. energy: -0.192 local terms energy: -43.661726 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -113.913875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.913875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.236490 (E_RNA) where: Base-Base interactions energy: -69.565 where: short stacking energy: -31.432 Base-Backbone interact. energy: -0.020 local terms energy: -51.828560 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -182.845187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.845187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.274328 (E_RNA) where: Base-Base interactions energy: -114.262 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.024 local terms energy: -71.802141 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -175.572425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.572425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.881818 (E_RNA) where: Base-Base interactions energy: -115.134 where: short stacking energy: -53.159 Base-Backbone interact. energy: -0.000 local terms energy: -62.747996 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 2.309 (S_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: 486 Temperature: 1.000000 Total energy: -175.566066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.566066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.255680 (E_RNA) where: Base-Base interactions energy: -109.616 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.630 local terms energy: -66.009281 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.690 (S_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: 486 Temperature: 1.050000 Total energy: -163.462797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.462797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.055099 (E_RNA) where: Base-Base interactions energy: -105.196 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.020 local terms energy: -62.839611 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 4.592 (S_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: 486 Temperature: 1.100000 Total energy: -165.897005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.897005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.598770 (E_RNA) where: Base-Base interactions energy: -105.259 where: short stacking energy: -46.375 Base-Backbone interact. energy: -0.594 local terms energy: -65.815413 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -160.014474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.014474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.770025 (E_RNA) where: Base-Base interactions energy: -97.796 where: short stacking energy: -52.245 Base-Backbone interact. energy: -0.001 local terms energy: -66.329667 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -154.305144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.305144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.901211 (E_RNA) where: Base-Base interactions energy: -88.864 where: short stacking energy: -45.866 Base-Backbone interact. energy: -0.000 local terms energy: -67.320056 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -129.867562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.867562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.375165 (E_RNA) where: Base-Base interactions energy: -87.494 where: short stacking energy: -35.498 Base-Backbone interact. energy: -0.529 local terms energy: -50.993091 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -8.649 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 7.508 (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: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -126.414436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.414436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.365813 (E_RNA) where: Base-Base interactions energy: -86.128 where: short stacking energy: -44.557 Base-Backbone interact. energy: -0.394 local terms energy: -53.844394 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 13.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -132.738762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.738762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.721084 (E_RNA) where: Base-Base interactions energy: -76.527 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.941 local terms energy: -63.661527 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -183.536883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.536883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.678482 (E_RNA) where: Base-Base interactions energy: -120.084 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.001 local terms energy: -64.918216 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -7.585 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -181.953971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.953971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.374009 (E_RNA) where: Base-Base interactions energy: -118.216 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.002 local terms energy: -66.939950 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -172.542859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.542859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.653891 (E_RNA) where: Base-Base interactions energy: -109.421 where: short stacking energy: -48.017 Base-Backbone interact. energy: 0.207 local terms energy: -66.916609 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -164.525590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.525590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.862054 (E_RNA) where: Base-Base interactions energy: -111.128 where: short stacking energy: -52.776 Base-Backbone interact. energy: -0.002 local terms energy: -59.436887 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -152.577792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.577792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.881530 (E_RNA) where: Base-Base interactions energy: -95.541 where: short stacking energy: -48.848 Base-Backbone interact. energy: -0.380 local terms energy: -62.961196 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -15.740 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: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -134.669028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.669028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.453736 (E_RNA) where: Base-Base interactions energy: -95.646 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.004 local terms energy: -42.804416 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -6.707 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 3.785 (S_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: 487 Temperature: 1.200000 Total energy: -170.103085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.103085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.694369 (E_RNA) where: Base-Base interactions energy: -108.408 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.000 local terms energy: -63.543257 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 1.591 (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: 487 Temperature: 1.250000 Total energy: -131.789630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.789630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.423573 (E_RNA) where: Base-Base interactions energy: -80.877 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.000 local terms energy: -59.538649 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -130.960915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.960915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.620964 (E_RNA) where: Base-Base interactions energy: -88.359 where: short stacking energy: -38.187 Base-Backbone interact. energy: -0.380 local terms energy: -50.099679 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -114.237811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.237811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.357414 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.523 local terms energy: -55.672490 where: bonds (distance) C4'-P energy: -6.767 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -188.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.438939 (E_RNA) where: Base-Base interactions energy: -118.388 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.412 local terms energy: -70.638658 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 1.314 (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: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -182.520443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.520443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.068085 (E_RNA) where: Base-Base interactions energy: -119.156 where: short stacking energy: -59.578 Base-Backbone interact. energy: -0.576 local terms energy: -66.020827 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 2.548 (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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -170.813777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.813777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.587183 (E_RNA) where: Base-Base interactions energy: -116.365 where: short stacking energy: -50.590 Base-Backbone interact. energy: -0.057 local terms energy: -58.423540 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -9.638 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -166.550836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.550836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.369894 (E_RNA) where: Base-Base interactions energy: -107.955 where: short stacking energy: -55.929 Base-Backbone interact. energy: -0.172 local terms energy: -62.554355 where: bonds (distance) C4'-P energy: -8.930 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -150.433168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.433168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.341440 (E_RNA) where: Base-Base interactions energy: -91.678 where: short stacking energy: -35.834 Base-Backbone interact. energy: -0.554 local terms energy: -63.157107 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 4.908 (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: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -165.114960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.114960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.799712 (E_RNA) where: Base-Base interactions energy: -98.663 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.001 local terms energy: -68.135221 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 1.685 (S_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: 488 Temperature: 1.200000 Total energy: -145.942661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.942661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.296666 (E_RNA) where: Base-Base interactions energy: -93.850 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.030 local terms energy: -58.416153 where: bonds (distance) C4'-P energy: -7.376 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -145.918784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.918784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.079804 (E_RNA) where: Base-Base interactions energy: -91.468 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.009 local terms energy: -63.267938 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -117.817003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.817003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.300377 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -39.333 Base-Backbone interact. energy: -0.197 local terms energy: -49.258214 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -1.933 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 6.483 (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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -117.540886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.540886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.724857 (E_RNA) where: Base-Base interactions energy: -70.486 where: short stacking energy: -36.350 Base-Backbone interact. energy: -0.212 local terms energy: -57.026753 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 10.184 (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: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -178.148982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.148982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.381550 (E_RNA) where: Base-Base interactions energy: -109.906 where: short stacking energy: -52.775 Base-Backbone interact. energy: -0.000 local terms energy: -69.475767 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -18.286 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: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -187.635100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.635100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.180625 (E_RNA) where: Base-Base interactions energy: -117.083 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.558 local terms energy: -71.539810 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -19.273 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: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -172.302624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.302624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.417599 (E_RNA) where: Base-Base interactions energy: -112.274 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.001 local terms energy: -61.449436 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -175.468007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.468007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.082968 (E_RNA) where: Base-Base interactions energy: -114.651 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.305 local terms energy: -62.976066 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -162.574070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.574070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.596102 (E_RNA) where: Base-Base interactions energy: -102.737 where: short stacking energy: -45.330 Base-Backbone interact. energy: -0.000 local terms energy: -63.859388 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -165.504904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.504904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.280025 (E_RNA) where: Base-Base interactions energy: -100.947 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.015 local terms energy: -66.318163 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -131.791884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.791884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.903512 (E_RNA) where: Base-Base interactions energy: -87.709 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.303 local terms energy: -51.891645 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -130.106502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.106502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.629430 (E_RNA) where: Base-Base interactions energy: -91.676 where: short stacking energy: -37.195 Base-Backbone interact. energy: -0.534 local terms energy: -46.958931 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -133.887713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.887713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.017255 (E_RNA) where: Base-Base interactions energy: -90.285 where: short stacking energy: -41.649 Base-Backbone interact. energy: -0.000 local terms energy: -49.006878 where: bonds (distance) C4'-P energy: -1.865 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -130.241640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.241640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.028973 (E_RNA) where: Base-Base interactions energy: -84.894 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.078 local terms energy: -50.056509 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -2.056 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -187.334363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.334363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.555208 (E_RNA) where: Base-Base interactions energy: -114.126 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.000 local terms energy: -74.744340 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -176.521317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.521317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.411520 (E_RNA) where: Base-Base interactions energy: -108.432 where: short stacking energy: -56.738 Base-Backbone interact. energy: -0.000 local terms energy: -69.979341 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -177.391396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.391396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.672798 (E_RNA) where: Base-Base interactions energy: -114.314 where: short stacking energy: -59.858 Base-Backbone interact. energy: -0.000 local terms energy: -69.778100 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -171.989707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.989707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.400916 (E_RNA) where: Base-Base interactions energy: -109.534 where: short stacking energy: -58.307 Base-Backbone interact. energy: -0.000 local terms energy: -67.943180 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 1.411 (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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -171.598441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.598441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.527809 (E_RNA) where: Base-Base interactions energy: -108.347 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.000 local terms energy: -65.798400 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -161.119616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.119616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.810747 (E_RNA) where: Base-Base interactions energy: -99.974 where: short stacking energy: -52.285 Base-Backbone interact. energy: -0.042 local terms energy: -64.794899 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 3.691 (S_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: 490 Temperature: 1.200000 Total energy: -140.855298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.855298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.945199 (E_RNA) where: Base-Base interactions energy: -93.756 where: short stacking energy: -43.203 Base-Backbone interact. energy: -0.092 local terms energy: -54.097493 where: bonds (distance) C4'-P energy: -6.323 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -13.816 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -130.358446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.358446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.657340 (E_RNA) where: Base-Base interactions energy: -84.396 where: short stacking energy: -37.331 Base-Backbone interact. energy: 1.161 local terms energy: -54.422488 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -144.694158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.694158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.367644 (E_RNA) where: Base-Base interactions energy: -86.529 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.390 local terms energy: -63.448147 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -160.825070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.825070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.964241 (E_RNA) where: Base-Base interactions energy: -102.598 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.000 local terms energy: -59.366466 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -17.752 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: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -180.525728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.525728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.157218 (E_RNA) where: Base-Base interactions energy: -118.473 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.001 local terms energy: -66.453782 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -178.581543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.581543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.989063 (E_RNA) where: Base-Base interactions energy: -110.609 where: short stacking energy: -57.872 Base-Backbone interact. energy: -0.001 local terms energy: -70.245866 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -173.926624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.926624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.236343 (E_RNA) where: Base-Base interactions energy: -113.930 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.280 local terms energy: -61.026282 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -173.305553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.305553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.817711 (E_RNA) where: Base-Base interactions energy: -115.342 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.003 local terms energy: -59.472406 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 1.512 (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: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -168.899985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.899985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.716854 (E_RNA) where: Base-Base interactions energy: -109.057 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.002 local terms energy: -66.788693 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -142.047113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.047113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.351480 (E_RNA) where: Base-Base interactions energy: -89.704 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.113 local terms energy: -55.534500 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -7.639 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 3.304 (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: 491 Temperature: 1.200000 Total energy: -154.204844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.204844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.290737 (E_RNA) where: Base-Base interactions energy: -104.575 where: short stacking energy: -47.149 Base-Backbone interact. energy: -0.003 local terms energy: -55.453201 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -156.825441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.825441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.049676 (E_RNA) where: Base-Base interactions energy: -97.175 where: short stacking energy: -45.194 Base-Backbone interact. energy: -0.003 local terms energy: -64.002348 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -121.567195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.567195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.272624 (E_RNA) where: Base-Base interactions energy: -74.453 where: short stacking energy: -28.777 Base-Backbone interact. energy: -0.072 local terms energy: -52.818852 where: bonds (distance) C4'-P energy: -6.249 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -107.946641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.946641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.337094 (E_RNA) where: Base-Base interactions energy: -75.527 where: short stacking energy: -38.916 Base-Backbone interact. energy: -0.099 local terms energy: -38.016134 where: bonds (distance) C4'-P energy: -4.522 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -181.707818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.707818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.215305 (E_RNA) where: Base-Base interactions energy: -118.960 where: short stacking energy: -59.173 Base-Backbone interact. energy: -0.011 local terms energy: -65.244081 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 2.507 (S_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: 492 Temperature: 0.950000 Total energy: -177.941878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.941878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.213033 (E_RNA) where: Base-Base interactions energy: -109.095 where: short stacking energy: -55.560 Base-Backbone interact. energy: -0.001 local terms energy: -71.343311 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -186.430172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.430172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.191640 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -61.692 Base-Backbone interact. energy: -0.000 local terms energy: -69.890609 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -173.512921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.512921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.297131 (E_RNA) where: Base-Base interactions energy: -112.763 where: short stacking energy: -58.502 Base-Backbone interact. energy: -0.000 local terms energy: -63.912054 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -142.091575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.091575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.878051 (E_RNA) where: Base-Base interactions energy: -87.937 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.721 local terms energy: -58.589511 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -156.437181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.437181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.765267 (E_RNA) where: Base-Base interactions energy: -98.281 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.216 local terms energy: -61.317894 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -151.963226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.963226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.792213 (E_RNA) where: Base-Base interactions energy: -92.074 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.243 local terms energy: -65.416229 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -144.328255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.328255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.855314 (E_RNA) where: Base-Base interactions energy: -89.323 where: short stacking energy: -43.145 Base-Backbone interact. energy: -0.001 local terms energy: -57.531577 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -108.716027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.716027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.920695 (E_RNA) where: Base-Base interactions energy: -65.662 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.187 local terms energy: -52.071454 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 9.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -130.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.886556 (E_RNA) where: Base-Base interactions energy: -84.318 where: short stacking energy: -41.082 Base-Backbone interact. energy: -0.180 local terms energy: -52.389238 where: bonds (distance) C4'-P energy: -8.955 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -11.834 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -183.006844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.006844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.798506 (E_RNA) where: Base-Base interactions energy: -111.635 where: short stacking energy: -56.979 Base-Backbone interact. energy: -0.019 local terms energy: -74.009025 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -181.375857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.375857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.859949 (E_RNA) where: Base-Base interactions energy: -115.305 where: short stacking energy: -59.729 Base-Backbone interact. energy: -0.214 local terms energy: -69.559416 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -170.818317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.818317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.425722 (E_RNA) where: Base-Base interactions energy: -109.422 where: short stacking energy: -50.265 Base-Backbone interact. energy: -0.014 local terms energy: -65.989933 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -15.253 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -162.724218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.724218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.927207 (E_RNA) where: Base-Base interactions energy: -107.121 where: short stacking energy: -51.479 Base-Backbone interact. energy: -0.048 local terms energy: -57.283473 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -8.219 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -168.838128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.838128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.903300 (E_RNA) where: Base-Base interactions energy: -106.827 where: short stacking energy: -58.130 Base-Backbone interact. energy: -0.112 local terms energy: -66.050677 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -165.993540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.993540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.007289 (E_RNA) where: Base-Base interactions energy: -100.005 where: short stacking energy: -49.977 Base-Backbone interact. energy: -0.002 local terms energy: -67.627236 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -141.484457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.484457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.247066 (E_RNA) where: Base-Base interactions energy: -96.098 where: short stacking energy: -41.644 Base-Backbone interact. energy: -0.324 local terms energy: -52.735927 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -8.990 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -140.569419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.569419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.682593 (E_RNA) where: Base-Base interactions energy: -92.716 where: short stacking energy: -43.974 Base-Backbone interact. energy: -0.000 local terms energy: -51.993006 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 4.113 (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: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -138.555975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.555975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.738672 (E_RNA) where: Base-Base interactions energy: -81.785 where: short stacking energy: -37.615 Base-Backbone interact. energy: -0.003 local terms energy: -59.950428 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -124.579708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.579708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.111500 (E_RNA) where: Base-Base interactions energy: -77.860 where: short stacking energy: -42.578 Base-Backbone interact. energy: -0.477 local terms energy: -54.774993 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -186.476257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.476257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.829630 (E_RNA) where: Base-Base interactions energy: -112.601 where: short stacking energy: -57.959 Base-Backbone interact. energy: -0.000 local terms energy: -76.240978 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -184.701885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.701885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.913584 (E_RNA) where: Base-Base interactions energy: -113.916 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.001 local terms energy: -72.996682 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -165.949355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.949355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.598503 (E_RNA) where: Base-Base interactions energy: -110.560 where: short stacking energy: -53.261 Base-Backbone interact. energy: -0.049 local terms energy: -62.292958 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -169.879374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.879374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.636591 (E_RNA) where: Base-Base interactions energy: -110.708 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.011 local terms energy: -64.197549 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -173.181285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.181285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.665175 (E_RNA) where: Base-Base interactions energy: -111.699 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.619 local terms energy: -62.723479 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -158.170213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.170213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.655063 (E_RNA) where: Base-Base interactions energy: -106.809 where: short stacking energy: -54.167 Base-Backbone interact. energy: -0.009 local terms energy: -54.284958 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -10.491 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -145.267877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.267877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.779501 (E_RNA) where: Base-Base interactions energy: -86.154 where: short stacking energy: -36.648 Base-Backbone interact. energy: -0.398 local terms energy: -64.680704 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -141.152135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.152135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.661985 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -39.083 Base-Backbone interact. energy: -0.071 local terms energy: -55.521307 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -132.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.376718 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -36.328 Base-Backbone interact. energy: -0.094 local terms energy: -51.510643 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -6.350 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -126.510221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.664514 (E_RNA) where: Base-Base interactions energy: -79.160 where: short stacking energy: -35.590 Base-Backbone interact. energy: -0.026 local terms energy: -51.478162 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 4.154 (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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -181.947587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.947587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.727798 (E_RNA) where: Base-Base interactions energy: -120.202 where: short stacking energy: -56.877 Base-Backbone interact. energy: -0.015 local terms energy: -63.510355 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 1.780 (S_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: 495 Temperature: 0.950000 Total energy: -175.309369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.309369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.002462 (E_RNA) where: Base-Base interactions energy: -110.461 where: short stacking energy: -55.289 Base-Backbone interact. energy: -0.294 local terms energy: -66.291838 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -182.607576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.607576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.083131 (E_RNA) where: Base-Base interactions energy: -113.892 where: short stacking energy: -54.864 Base-Backbone interact. energy: -0.150 local terms energy: -70.041570 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -172.723722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.723722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.635617 (E_RNA) where: Base-Base interactions energy: -111.745 where: short stacking energy: -58.124 Base-Backbone interact. energy: 1.060 local terms energy: -65.244007 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -153.899830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.899830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.324929 (E_RNA) where: Base-Base interactions energy: -99.044 where: short stacking energy: -53.063 Base-Backbone interact. energy: -0.002 local terms energy: -59.278541 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -146.320088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.320088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.687021 (E_RNA) where: Base-Base interactions energy: -95.514 where: short stacking energy: -43.327 Base-Backbone interact. energy: -0.227 local terms energy: -58.945495 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -140.644272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.644272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.291638 (E_RNA) where: Base-Base interactions energy: -87.602 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.022 local terms energy: -58.327275 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -135.640748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.640748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.156957 (E_RNA) where: Base-Base interactions energy: -91.222 where: short stacking energy: -41.373 Base-Backbone interact. energy: -0.018 local terms energy: -48.202655 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -6.794 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 3.516 (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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -146.912788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.912788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.632410 (E_RNA) where: Base-Base interactions energy: -102.350 where: short stacking energy: -46.251 Base-Backbone interact. energy: -0.050 local terms energy: -51.232179 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -9.043 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -120.056385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.056385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.001261 (E_RNA) where: Base-Base interactions energy: -74.927 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.403 local terms energy: -49.671946 where: bonds (distance) C4'-P energy: -8.146 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -176.197295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.197295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.162650 (E_RNA) where: Base-Base interactions energy: -111.523 where: short stacking energy: -50.797 Base-Backbone interact. energy: -0.704 local terms energy: -66.309288 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -179.026793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.026793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.880076 (E_RNA) where: Base-Base interactions energy: -107.824 where: short stacking energy: -55.522 Base-Backbone interact. energy: -0.618 local terms energy: -72.438150 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 1.853 (S_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: 496 Temperature: 1.000000 Total energy: -172.073111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.073111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.502457 (E_RNA) where: Base-Base interactions energy: -108.065 where: short stacking energy: -57.539 Base-Backbone interact. energy: -0.000 local terms energy: -66.437160 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -169.361368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.361368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.036723 (E_RNA) where: Base-Base interactions energy: -108.093 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.322 local terms energy: -63.706130 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -157.422600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.422600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.318006 (E_RNA) where: Base-Base interactions energy: -98.548 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.035 local terms energy: -63.735163 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 4.895 (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: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -155.631669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.631669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.539200 (E_RNA) where: Base-Base interactions energy: -104.118 where: short stacking energy: -49.302 Base-Backbone interact. energy: 5.939 local terms energy: -59.359603 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -129.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.325608 (E_RNA) where: Base-Base interactions energy: -78.919 where: short stacking energy: -32.772 Base-Backbone interact. energy: -0.318 local terms energy: -54.088186 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -148.938164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.938164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.068626 (E_RNA) where: Base-Base interactions energy: -102.168 where: short stacking energy: -50.822 Base-Backbone interact. energy: -0.016 local terms energy: -53.884875 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -15.597 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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -125.225125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.225125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.726757 (E_RNA) where: Base-Base interactions energy: -83.707 where: short stacking energy: -45.032 Base-Backbone interact. energy: -0.001 local terms energy: -48.284835 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -7.440 flat angles C4'-P-C4' energy: -5.432 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -114.244054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.244054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.263590 (E_RNA) where: Base-Base interactions energy: -83.975 where: short stacking energy: -30.663 Base-Backbone interact. energy: -0.482 local terms energy: -38.924751 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -5.372 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -186.598294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.598294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.858081 (E_RNA) where: Base-Base interactions energy: -115.320 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.000 local terms energy: -72.537935 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 1.260 (S_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: 497 Temperature: 0.950000 Total energy: -176.281060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.281060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.847997 (E_RNA) where: Base-Base interactions energy: -115.064 where: short stacking energy: -54.891 Base-Backbone interact. energy: -0.001 local terms energy: -63.783185 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -180.182314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.182314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.551246 (E_RNA) where: Base-Base interactions energy: -115.980 where: short stacking energy: -62.130 Base-Backbone interact. energy: -0.000 local terms energy: -65.571225 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -20.469 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: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -175.171344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.171344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.378629 (E_RNA) where: Base-Base interactions energy: -111.499 where: short stacking energy: -57.787 Base-Backbone interact. energy: -0.000 local terms energy: -67.460032 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -166.517319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.517319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.396238 (E_RNA) where: Base-Base interactions energy: -103.053 where: short stacking energy: -52.295 Base-Backbone interact. energy: -0.365 local terms energy: -65.103177 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -158.021991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.021991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.203664 (E_RNA) where: Base-Base interactions energy: -98.431 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.000 local terms energy: -62.772665 where: bonds (distance) C4'-P energy: -7.181 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -154.027324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.027324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.344330 (E_RNA) where: Base-Base interactions energy: -93.100 where: short stacking energy: -45.463 Base-Backbone interact. energy: -0.610 local terms energy: -64.634872 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -156.984126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.984126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.090200 (E_RNA) where: Base-Base interactions energy: -102.328 where: short stacking energy: -50.939 Base-Backbone interact. energy: -0.303 local terms energy: -57.459563 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -18.405 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: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -148.080036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.080036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.446614 (E_RNA) where: Base-Base interactions energy: -103.987 where: short stacking energy: -46.562 Base-Backbone interact. energy: -0.245 local terms energy: -51.286843 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -6.471 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -117.782654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.782654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.597497 (E_RNA) where: Base-Base interactions energy: -79.559 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.214 local terms energy: -43.834239 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -6.922 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -176.882896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.882896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.044405 (E_RNA) where: Base-Base interactions energy: -110.800 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.295 local terms energy: -68.888656 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -182.294246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.294246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.352691 (E_RNA) where: Base-Base interactions energy: -117.654 where: short stacking energy: -57.560 Base-Backbone interact. energy: -0.301 local terms energy: -67.191821 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -179.160477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.160477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.681400 (E_RNA) where: Base-Base interactions energy: -111.425 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.000 local terms energy: -69.255592 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -166.895845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.895845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.397975 (E_RNA) where: Base-Base interactions energy: -104.052 where: short stacking energy: -52.711 Base-Backbone interact. energy: -0.008 local terms energy: -65.337235 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -159.986278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.986278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.945172 (E_RNA) where: Base-Base interactions energy: -100.104 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.008 local terms energy: -64.662549 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -152.284164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.284164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.417775 (E_RNA) where: Base-Base interactions energy: -90.649 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.466 local terms energy: -65.707621 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -136.380499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.380499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.545465 (E_RNA) where: Base-Base interactions energy: -96.792 where: short stacking energy: -46.184 Base-Backbone interact. energy: -0.013 local terms energy: -47.923521 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -123.607967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.607967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.696672 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -47.412 Base-Backbone interact. energy: 0.080 local terms energy: -44.421690 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -147.384345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.384345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.121087 (E_RNA) where: Base-Base interactions energy: -98.058 where: short stacking energy: -42.954 Base-Backbone interact. energy: -0.058 local terms energy: -54.796177 where: bonds (distance) C4'-P energy: -6.270 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -141.400842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.400842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.880899 (E_RNA) where: Base-Base interactions energy: -93.454 where: short stacking energy: -41.459 Base-Backbone interact. energy: -0.092 local terms energy: -53.768844 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) out arg RESULTS//1/test2-7d465fd0_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -178.791862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.791862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.586852 (E_RNA) where: Base-Base interactions energy: -119.074 where: short stacking energy: -48.560 Base-Backbone interact. energy: -0.118 local terms energy: -66.863491 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -183.589934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.589934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.110008 (E_RNA) where: Base-Base interactions energy: -117.464 where: short stacking energy: -59.599 Base-Backbone interact. energy: -0.635 local terms energy: -68.011578 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 2.520 (S_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: 499 Temperature: 1.000000 Total energy: -173.351342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.351342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.546086 (E_RNA) where: Base-Base interactions energy: -117.183 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.329 local terms energy: -61.034160 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 5.195 (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: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -163.779427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.779427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.220167 (E_RNA) where: Base-Base interactions energy: -107.887 where: short stacking energy: -47.074 Base-Backbone interact. energy: -0.027 local terms energy: -61.305539 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -146.688673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.688673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.520108 (E_RNA) where: Base-Base interactions energy: -94.405 where: short stacking energy: -42.932 Base-Backbone interact. energy: -0.234 local terms energy: -59.881221 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -10.177 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: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -141.586006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.586006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.396752 (E_RNA) where: Base-Base interactions energy: -86.288 where: short stacking energy: -43.568 Base-Backbone interact. energy: 0.032 local terms energy: -63.293735 where: bonds (distance) C4'-P energy: -7.089 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -147.323420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.323420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.472695 (E_RNA) where: Base-Base interactions energy: -89.525 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.002 local terms energy: -59.968964 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -151.696233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.696233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.550133 (E_RNA) where: Base-Base interactions energy: -94.811 where: short stacking energy: -43.414 Base-Backbone interact. energy: -0.002 local terms energy: -62.737023 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -120.928822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.928822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.943191 (E_RNA) where: Base-Base interactions energy: -78.212 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.013 local terms energy: -50.718799 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -129.931400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.931400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.069653 (E_RNA) where: Base-Base interactions energy: -72.574 where: short stacking energy: -34.370 Base-Backbone interact. energy: -0.024 local terms energy: -62.763901 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE